2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid

C12H15ClN2O5 — CID 169365503

IUPAC2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(/N=C(/N)CCl)c(OC)c1OC
InChIInChI=1S/C12H15ClN2O5/c1-18-7-4-6(12(16)17)9(15-8(14)5-13)11(20-3)10(7)19-2/h4H,5H2,1-3H3,(H2,14,15)(H,16,17)
InChIKeyHBPMUVAMUAFBOA-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.64
Rot. Bonds6

About 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid

2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid (PubChem CID 169365503) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
PubChem CID169365503
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(/N=C(/N)CCl)c(OC)c1OC
InChIInChI=1S/C12H15ClN2O5/c1-18-7-4-6(12(16)17)9(15-8(14)5-13)11(20-3)10(7)19-2/h4H,5H2,1-3H3,(H2,14,15)(H,16,17)
InChIKeyHBPMUVAMUAFBOA-UHFFFAOYSA-N
XLogP1.64
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
CID 169368257
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 169369654
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid
CID 118132185
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 169367971
2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
CID 169356258
3-amino-2-ethyl-4,5-dimethoxybenzoic acid
CID 84689670
2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid
CID 169366705
2-chloro-N'-(6-chloro-3-iodo-2-methoxyphenyl)ethanimidamide
CID 169366946

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid (CID 169365503) is 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)c(/N=C(/N)CCl)c(OC)c1OC.
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid?
The InChIKey is HBPMUVAMUAFBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-18-7-4-6(12(16)17)9(15-8(14)5-13)11(20-3)10(7)19-2/h4H,5H2,1-3H3,(H2,14,15)(H,16,17).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid?
2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid has a molecular weight of 302.71 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 169365503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).