(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one

C60H51Cl9N4O22 — CID 172971962

IUPAC(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one
SMILESCOC(=O)C#CC1(O)COC1.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C1(O)COC1.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C1(OC)COC1.COC1(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1.O/N=C(\Cl)c1c(Cl)cccc1Cl.O=C1COC1
InChIInChI=1S/C15H13Cl2NO5.2C14H11Cl2NO5.C7H4Cl3NO.C7H8O4.C3H4O2/c1-20-14(19)11-12(10-8(16)4-3-5-9(10)17)18-23-13(11)15(21-2)6-22-7-15;1-20-13(18)10-11(9-7(15)3-2-4-8(9)16)17-22-12(10)14(19)5-21-6-14;1-20-14(5-21-6-14)12-10(13(18)19)11(17-22-12)9-7(15)3-2-4-8(9)16;8-4-2-1-3-5(9)6(4)7(10)11-12;1-10-6(8)2-3-7(9)4-11-5-7;4-3-1-5-2-3/h3-5H,6-7H2,1-2H3;2-4,19H,5-6H2,1H3;2-4H,5-6H2,1H3,(H,18,19);1-3,12H;9H,4-5H2,1H3;1-2H2/b;;;11-7-;;
InChIKeyIMNDBYRGMOPMRC-MUSZOKDJSA-N
MW1499.15 g/mol
LogP11.06
Rot. Bonds12

About (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one

(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one (PubChem CID 172971962) has the molecular formula C60H51Cl9N4O22 and a molecular weight of 1499.15 g/mol. Its IUPAC name is (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one.

Molecular Properties

Compound Name(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one
PubChem CID172971962
Molecular FormulaC60H51Cl9N4O22
Molecular Weight1499.15 g/mol
Exact Mass1494.02
IUPAC Name(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one
SMILESCOC(=O)C#CC1(O)COC1.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C1(O)COC1.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C1(OC)COC1.COC1(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1.O/N=C(\Cl)c1c(Cl)cccc1Cl.O=C1COC1
InChIInChI=1S/C15H13Cl2NO5.2C14H11Cl2NO5.C7H4Cl3NO.C7H8O4.C3H4O2/c1-20-14(19)11-12(10-8(16)4-3-5-9(10)17)18-23-13(11)15(21-2)6-22-7-15;1-20-13(18)10-11(9-7(15)3-2-4-8(9)16)17-22-12(10)14(19)5-21-6-14;1-20-14(5-21-6-14)12-10(13(18)19)11(17-22-12)9-7(15)3-2-4-8(9)16;8-4-2-1-3-5(9)6(4)7(10)11-12;1-10-6(8)2-3-7(9)4-11-5-7;4-3-1-5-2-3/h3-5H,6-7H2,1-2H3;2-4,19H,5-6H2,1H3;2-4H,5-6H2,1H3,(H,18,19);1-3,12H;9H,4-5H2,1H3;1-2H2/b;;;11-7-;;
InChIKeyIMNDBYRGMOPMRC-MUSZOKDJSA-N
XLogP11.06
TPSA349.02 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.15
LogP ≤ 511.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one with MolForge

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Related Compounds

3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid
CID 130307099
(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;methane;methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate;methyl 4-methyl-3-oxopentanoate
CID 172947391
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid
CID 154631996
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
methyl 5-(cyclohexylcarbamoylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783849
5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 130307102
5-bromo-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 130311618
methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
methyl 5-[2-(4-chloroanilino)ethenyl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 3803398

Frequently Asked Questions

What is the IUPAC name of (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one?
The IUPAC name of (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one (CID 172971962) is (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one.
What is the SMILES notation for (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one?
The canonical SMILES for (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one is COC(=O)C#CC1(O)COC1.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C1(O)COC1.COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C1(OC)COC1.COC1(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1.O/N=C(\Cl)c1c(Cl)cccc1Cl.O=C1COC1.
What is the InChIKey of (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one?
The InChIKey is IMNDBYRGMOPMRC-MUSZOKDJSA-N. The full InChI is InChI=1S/C15H13Cl2NO5.2C14H11Cl2NO5.C7H4Cl3NO.C7H8O4.C3H4O2/c1-20-14(19)11-12(10-8(16)4-3-5-9(10)17)18-23-13(11)15(21-2)6-22-7-15;1-20-13(18)10-11(9-7(15)3-2-4-8(9)16)17-22-12(10)14(19)5-21-6-14;1-20-14(5-21-6-14)12-10(13(18)19)11(17-22-12)9-7(15)3-2-4-8(9)16;8-4-2-1-3-5(9)6(4)7(10)11-12;1-10-6(8)2-3-7(9)4-11-5-7;4-3-1-5-2-3/h3-5H,6-7H2,1-2H3;2-4,19H,5-6H2,1H3;2-4H,5-6H2,1H3,(H,18,19);1-3,12H;9H,4-5H2,1H3;1-2H2/b;;;11-7-;;.
What are the key properties of (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one?
(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one has a molecular weight of 1499.15 g/mol, XLogP of 11.06, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one is sourced from PubChem (CID 172971962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).