methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate

C17H15Cl3N2O6 — CID 160953630

IUPACmethyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate
SMILESCOC(=O)c1c(C)cc(N)cc1Cl.COC(=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClNO2.C8H5Cl2NO4/c1-5-3-6(11)4-7(10)8(5)9(12)13-2;1-15-8(12)7-5(9)2-4(11(13)14)3-6(7)10/h3-4H,11H2,1-2H3;2-3H,1H3
InChIKeySWBZIPIVYGUVIW-UHFFFAOYSA-N
MW449.67 g/mol
LogP4.71
Rot. Bonds3

About methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate

methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate (PubChem CID 160953630) has the molecular formula C17H15Cl3N2O6 and a molecular weight of 449.67 g/mol. Its IUPAC name is methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate
PubChem CID160953630
Molecular FormulaC17H15Cl3N2O6
Molecular Weight449.67 g/mol
Exact Mass448.00
IUPAC Namemethyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate
SMILESCOC(=O)c1c(C)cc(N)cc1Cl.COC(=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClNO2.C8H5Cl2NO4/c1-5-3-6(11)4-7(10)8(5)9(12)13-2;1-15-8(12)7-5(9)2-4(11(13)14)3-6(7)10/h3-4H,11H2,1-2H3;2-3H,1H3
InChIKeySWBZIPIVYGUVIW-UHFFFAOYSA-N
XLogP4.71
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate
CID 162087567
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
3-chloro-5-methyl-4-nitroaniline
CID 130951026
methyl 3-amino-2,6-dichloro-4-methylbenzoate
CID 58277770
2-amino-6-chloro-4-nitrobenzoic acid
CID 130744203
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
methyl 4-amino-6-(2-amino-3-chloro-5-nitrophenyl)-3-chloropyridine-2-carboxylate
CID 67974580
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690839

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate?
The IUPAC name of methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate (CID 160953630) is methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate.
What is the SMILES notation for methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate?
The canonical SMILES for methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate is COC(=O)c1c(C)cc(N)cc1Cl.COC(=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate?
The InChIKey is SWBZIPIVYGUVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.C8H5Cl2NO4/c1-5-3-6(11)4-7(10)8(5)9(12)13-2;1-15-8(12)7-5(9)2-4(11(13)14)3-6(7)10/h3-4H,11H2,1-2H3;2-3H,1H3.
What are the key properties of methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate?
methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate has a molecular weight of 449.67 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate is sourced from PubChem (CID 160953630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).