2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid

C10H11ClN2O2 — CID 169365012

IUPAC2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1/N=C(/N)CCl
InChIInChI=1S/C10H11ClN2O2/c1-6-3-2-4-7(10(14)15)9(6)13-8(12)5-11/h2-4H,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyHZCPOIDCTKGWMQ-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.92
Rot. Bonds3

About 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid

2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid (PubChem CID 169365012) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid
PubChem CID169365012
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1/N=C(/N)CCl
InChIInChI=1S/C10H11ClN2O2/c1-6-3-2-4-7(10(14)15)9(6)13-8(12)5-11/h2-4H,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyHZCPOIDCTKGWMQ-UHFFFAOYSA-N
XLogP1.92
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-bromo-6-methylphenyl)-2-chloroethanimidamide
CID 169365280
2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid
CID 169366705
2-chloro-N'-(2,6-difluoro-3-methylphenyl)ethanimidamide
CID 169366726
3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride
CID 141084680
ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate
CID 168603861
3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide
CID 169366346
N'-[2-methyl-6-[(Z)-3-methylpent-2-en-2-yl]phenyl]propanimidamide
CID 163595437
2-chloro-N'-(2,4,6-trimethylphenyl)ethanimidamide
CID 169364909
2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
CID 169365503
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
3-methyl-2-nitrosobenzamide
CID 88560942
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid (CID 169365012) is 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1/N=C(/N)CCl.
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid?
The InChIKey is HZCPOIDCTKGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-6-3-2-4-7(10(14)15)9(6)13-8(12)5-11/h2-4H,5H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid?
2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid has a molecular weight of 226.66 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid is sourced from PubChem (CID 169365012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).