4-amino-2-chlorobenzoic acid;carbamic acid

C8H9ClN2O4 — CID 67980253

IUPAC4-amino-2-chlorobenzoic acid;carbamic acid
SMILESNC(=O)O.Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C7H6ClNO2.CH3NO2/c8-6-3-4(9)1-2-5(6)7(10)11;2-1(3)4/h1-3H,9H2,(H,10,11);2H2,(H,3,4)
InChIKeyKLEZFTLQSZCCNR-UHFFFAOYSA-N
MW232.62 g/mol
LogP1.24
Rot. Bonds1

About 4-amino-2-chlorobenzoic acid;carbamic acid

4-amino-2-chlorobenzoic acid;carbamic acid (PubChem CID 67980253) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is 4-amino-2-chlorobenzoic acid;carbamic acid.

Molecular Properties

Compound Name4-amino-2-chlorobenzoic acid;carbamic acid
PubChem CID67980253
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Name4-amino-2-chlorobenzoic acid;carbamic acid
SMILESNC(=O)O.Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C7H6ClNO2.CH3NO2/c8-6-3-4(9)1-2-5(6)7(10)11;2-1(3)4/h1-3H,9H2,(H,10,11);2H2,(H,3,4)
InChIKeyKLEZFTLQSZCCNR-UHFFFAOYSA-N
XLogP1.24
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-hydroxybenzoic acid;carbamic acid
CID 67980024
2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde
CID 174493058
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
4-[(4-amino-2-fluorobenzoyl)amino]-2-chlorobenzoic acid
CID 103869409
4-amino-2-chloro-N'-hydroxybenzenecarboximidamide
CID 58182009
4-amino-2-(2,4-dichlorophenyl)benzoic acid
CID 162623483
4-amino-N,N-bis(2-amino-2-oxoethyl)-2-chlorobenzamide
CID 62921855
4-amino-N-(2-amino-2-oxoethyl)-2-chlorobenzamide
CID 16775677
(4-amino-2-chlorophenyl)-(4-chlorophenyl)methanone
CID 3016510
4-(3-carbamoyl-4-chlorophenyl)-2-chlorobenzoic acid
CID 53228066
1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
CID 118818913
4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chlorobenzoic acid;carbamic acid?
The IUPAC name of 4-amino-2-chlorobenzoic acid;carbamic acid (CID 67980253) is 4-amino-2-chlorobenzoic acid;carbamic acid.
What is the SMILES notation for 4-amino-2-chlorobenzoic acid;carbamic acid?
The canonical SMILES for 4-amino-2-chlorobenzoic acid;carbamic acid is NC(=O)O.Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-amino-2-chlorobenzoic acid;carbamic acid?
The InChIKey is KLEZFTLQSZCCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.CH3NO2/c8-6-3-4(9)1-2-5(6)7(10)11;2-1(3)4/h1-3H,9H2,(H,10,11);2H2,(H,3,4).
What are the key properties of 4-amino-2-chlorobenzoic acid;carbamic acid?
4-amino-2-chlorobenzoic acid;carbamic acid has a molecular weight of 232.62 g/mol, XLogP of 1.24, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chlorobenzoic acid;carbamic acid is sourced from PubChem (CID 67980253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).