3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid

C15H15ClN2O6 — CID 70365795

IUPAC3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESNC1(C(=O)O)C=CC=CC1C(=O)O.Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C8H9NO4.C7H6ClNO2/c9-8(7(12)13)4-2-1-3-5(8)6(10)11;8-5-2-1-4(7(10)11)3-6(5)9/h1-5H,9H2,(H,10,11)(H,12,13);1-3H,9H2,(H,10,11)
InChIKeyQHYNEMMGFKPWFE-UHFFFAOYSA-N
MW354.75 g/mol
LogP1.22
Rot. Bonds3

About 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid

3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 70365795) has the molecular formula C15H15ClN2O6 and a molecular weight of 354.75 g/mol. Its IUPAC name is 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID70365795
Molecular FormulaC15H15ClN2O6
Molecular Weight354.75 g/mol
Exact Mass354.06
IUPAC Name3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESNC1(C(=O)O)C=CC=CC1C(=O)O.Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C8H9NO4.C7H6ClNO2/c9-8(7(12)13)4-2-1-3-5(8)6(10)11;8-5-2-1-4(7(10)11)3-6(5)9/h1-5H,9H2,(H,10,11)(H,12,13);1-3H,9H2,(H,10,11)
InChIKeyQHYNEMMGFKPWFE-UHFFFAOYSA-N
XLogP1.22
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 70365795) is 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid is NC1(C(=O)O)C=CC=CC1C(=O)O.Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is QHYNEMMGFKPWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4.C7H6ClNO2/c9-8(7(12)13)4-2-1-3-5(8)6(10)11;8-5-2-1-4(7(10)11)3-6(5)9/h1-5H,9H2,(H,10,11)(H,12,13);1-3H,9H2,(H,10,11).
What are the key properties of 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid?
3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 354.75 g/mol, XLogP of 1.22, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 70365795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).