2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid

C10H10Cl2N2O2 — CID 169366705

IUPAC2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1/N=C(/N)CCl
InChIInChI=1S/C10H10Cl2N2O2/c1-5-2-3-6(12)8(10(15)16)9(5)14-7(13)4-11/h2-3H,4H2,1H3,(H2,13,14)(H,15,16)
InChIKeyPCSVXYAMGVHDSK-UHFFFAOYSA-N
MW261.11 g/mol
LogP2.57
Rot. Bonds3

About 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid

2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid (PubChem CID 169366705) has the molecular formula C10H10Cl2N2O2 and a molecular weight of 261.11 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid
PubChem CID169366705
Molecular FormulaC10H10Cl2N2O2
Molecular Weight261.11 g/mol
Exact Mass260.01
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1/N=C(/N)CCl
InChIInChI=1S/C10H10Cl2N2O2/c1-5-2-3-6(12)8(10(15)16)9(5)14-7(13)4-11/h2-3H,4H2,1H3,(H2,13,14)(H,15,16)
InChIKeyPCSVXYAMGVHDSK-UHFFFAOYSA-N
XLogP2.57
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 52.57
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

2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid
CID 169365012
N'-(2-bromo-6-methylphenyl)-2-chloroethanimidamide
CID 169365280
2-chloro-N'-(2,6-difluoro-3-methylphenyl)ethanimidamide
CID 169366726
2-chloro-N'-(6-chloro-3-iodo-2-methoxyphenyl)ethanimidamide
CID 169366946
6-chloro-2-iodo-3-methylbenzamide
CID 171003803
2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid
CID 169369073
N'-(4-bromo-2,6-dimethylphenyl)-2-chloroethanimidamide
CID 169369458
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid
CID 168604816
N'-(2-bromo-4-chloro-6-methylphenyl)-2-chloroethanimidamide
CID 169365373
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
CID 155821945

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid (CID 169366705) is 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid is Cc1ccc(Cl)c(C(=O)O)c1/N=C(/N)CCl.
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid?
The InChIKey is PCSVXYAMGVHDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O2/c1-5-2-3-6(12)8(10(15)16)9(5)14-7(13)4-11/h2-3H,4H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid?
2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid has a molecular weight of 261.11 g/mol, XLogP of 2.57, 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]-6-chloro-3-methylbenzoic acid is sourced from PubChem (CID 169366705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).