methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate

C11H13ClN2O3 — CID 86683505

IUPACmethyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)c(C(N)=NO)cc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-6-3-7(4-10(15)17-2)9(12)5-8(6)11(13)14-16/h3,5,16H,4H2,1-2H3,(H2,13,14)
InChIKeyXSAVAKLOTCUUOQ-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate

methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate (PubChem CID 86683505) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate
PubChem CID86683505
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namemethyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)c(C(N)=NO)cc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-6-3-7(4-10(15)17-2)9(12)5-8(6)11(13)14-16/h3,5,16H,4H2,1-2H3,(H2,13,14)
InChIKeyXSAVAKLOTCUUOQ-UHFFFAOYSA-N
XLogP1.46
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
methyl 2-[5-chloro-2-(chloromethyl)-4-methylphenyl]acetate
CID 171016020
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
methyl 2-[2-chloro-4,5-di(propan-2-yloxy)phenyl]acetate
CID 82551491
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228358
methyl 2-(2-amino-4,6-dichlorophenyl)acetate
CID 131482461
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate?
The IUPAC name of methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate (CID 86683505) is methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate is COC(=O)Cc1cc(C)c(C(N)=NO)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate?
The InChIKey is XSAVAKLOTCUUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-6-3-7(4-10(15)17-2)9(12)5-8(6)11(13)14-16/h3,5,16H,4H2,1-2H3,(H2,13,14).
What are the key properties of methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate?
methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate has a molecular weight of 256.69 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-5-methylphenyl]acetate is sourced from PubChem (CID 86683505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).