4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid

C10H11ClN2O3 — CID 169365205

IUPAC4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1/N=C(/N)CCl
InChIInChI=1S/C10H11ClN2O3/c1-16-8-4-6(10(14)15)2-3-7(8)13-9(12)5-11/h2-4H,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyNBOXKDICGDIAAB-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.62
Rot. Bonds4

About 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid

4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid (PubChem CID 169365205) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
PubChem CID169365205
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1/N=C(/N)CCl
InChIInChI=1S/C10H11ClN2O3/c1-16-8-4-6(10(14)15)2-3-7(8)13-9(12)5-11/h2-4H,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyNBOXKDICGDIAAB-UHFFFAOYSA-N
XLogP1.62
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[(1-amino-2-methoxyethylidene)amino]-4-methoxybenzoic acid
CID 154448738
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656
N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
CID 169369525
3,4-dimethoxybenzoic acid;methanol
CID 144580050
N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide
CID 169366148
4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 169369654
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide
CID 169366665
2-chloro-N'-(2,5-dichloro-4-methoxyphenyl)ethanimidamide
CID 169369479
N'-(4-acetyl-2-bromophenyl)-2-chloroethanimidamide
CID 169365573

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid (CID 169365205) is 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1/N=C(/N)CCl.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid?
The InChIKey is NBOXKDICGDIAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c1-16-8-4-6(10(14)15)2-3-7(8)13-9(12)5-11/h2-4H,5H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid?
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid has a molecular weight of 242.66 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid is sourced from PubChem (CID 169365205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).