4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid

C10H10Cl2N2O3 — CID 169365021

IUPAC4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(/N=C(/N)CCl)c(Cl)cc1C(=O)O
InChIInChI=1S/C10H10Cl2N2O3/c1-17-8-3-7(14-9(13)4-11)6(12)2-5(8)10(15)16/h2-3H,4H2,1H3,(H2,13,14)(H,15,16)
InChIKeyRNLCIBGMYYLYNY-UHFFFAOYSA-N
MW277.11 g/mol
LogP2.27
Rot. Bonds4

About 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid

4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid (PubChem CID 169365021) has the molecular formula C10H10Cl2N2O3 and a molecular weight of 277.11 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
PubChem CID169365021
Molecular FormulaC10H10Cl2N2O3
Molecular Weight277.11 g/mol
Exact Mass276.01
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(/N=C(/N)CCl)c(Cl)cc1C(=O)O
InChIInChI=1S/C10H10Cl2N2O3/c1-17-8-3-7(14-9(13)4-11)6(12)2-5(8)10(15)16/h2-3H,4H2,1H3,(H2,13,14)(H,15,16)
InChIKeyRNLCIBGMYYLYNY-UHFFFAOYSA-N
XLogP2.27
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.27
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

4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 169369654
2-chloro-N'-(2,5-dichloro-4-methoxyphenyl)ethanimidamide
CID 169369479
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656
2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
CID 169365503
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
5-chloro-4-isocyanato-2-methoxybenzoic acid
CID 169352064
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
CID 168605912
methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
CID 169368257
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
2-chloro-N'-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)ethanimidamide
CID 169368516
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid (CID 169365021) is 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid is COc1cc(/N=C(/N)CCl)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid?
The InChIKey is RNLCIBGMYYLYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O3/c1-17-8-3-7(14-9(13)4-11)6(12)2-5(8)10(15)16/h2-3H,4H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid?
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid has a molecular weight of 277.11 g/mol, XLogP of 2.27, 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]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 169365021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).