3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid

C9H9ClN2O3 — CID 169365421

IUPAC3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid
SMILESN/C(CCl)=N/c1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C9H9ClN2O3/c10-4-8(11)12-6-1-5(9(14)15)2-7(13)3-6/h1-3,13H,4H2,(H2,11,12)(H,14,15)
InChIKeyXHFWUSCDUPBVQC-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.32
Rot. Bonds3

About 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid

3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid (PubChem CID 169365421) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid
PubChem CID169365421
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid
SMILESN/C(CCl)=N/c1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C9H9ClN2O3/c10-4-8(11)12-6-1-5(9(14)15)2-7(13)3-6/h1-3,13H,4H2,(H2,11,12)(H,14,15)
InChIKeyXHFWUSCDUPBVQC-UHFFFAOYSA-N
XLogP1.32
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.32
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid (CID 169365421) is 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid is N/C(CCl)=N/c1cc(O)cc(C(=O)O)c1.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid?
The InChIKey is XHFWUSCDUPBVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-4-8(11)12-6-1-5(9(14)15)2-7(13)3-6/h1-3,13H,4H2,(H2,11,12)(H,14,15).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid?
3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid has a molecular weight of 228.63 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 169365421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).