acetic acid;2-amino-6-chlorobenzoic acid

C9H10ClNO4 — CID 175066849

IUPACacetic acid;2-amino-6-chlorobenzoic acid
SMILESCC(=O)O.Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C7H6ClNO2.C2H4O2/c8-4-2-1-3-5(9)6(4)7(10)11;1-2(3)4/h1-3H,9H2,(H,10,11);1H3,(H,3,4)
InChIKeyWRBYIOHKDRCRAX-UHFFFAOYSA-N
MW231.63 g/mol
LogP1.71
Rot. Bonds1

About acetic acid;2-amino-6-chlorobenzoic acid

acetic acid;2-amino-6-chlorobenzoic acid (PubChem CID 175066849) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is acetic acid;2-amino-6-chlorobenzoic acid.

Molecular Properties

Compound Nameacetic acid;2-amino-6-chlorobenzoic acid
PubChem CID175066849
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Nameacetic acid;2-amino-6-chlorobenzoic acid
SMILESCC(=O)O.Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C7H6ClNO2.C2H4O2/c8-4-2-1-3-5(9)6(4)7(10)11;1-2(3)4/h1-3H,9H2,(H,10,11);1H3,(H,3,4)
InChIKeyWRBYIOHKDRCRAX-UHFFFAOYSA-N
XLogP1.71
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 11251659
CID 11251659
2-amino-6-chlorobenzohydrazide;ethane
CID 145125015
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
2-amino-6-(1-chloroethyl)benzoic acid
CID 19612043
1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one
CID 118852598
2-[(2-aminobenzoyl)amino]-6-chlorobenzoic acid
CID 63722942
(2-amino-6-chlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 63658810
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
2-amino-6-bromobenzoic acid
CID 10560649
2-amino-6-iodobenzoic acid
CID 12761007
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-6-chlorobenzoic acid?
The IUPAC name of acetic acid;2-amino-6-chlorobenzoic acid (CID 175066849) is acetic acid;2-amino-6-chlorobenzoic acid.
What is the SMILES notation for acetic acid;2-amino-6-chlorobenzoic acid?
The canonical SMILES for acetic acid;2-amino-6-chlorobenzoic acid is CC(=O)O.Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of acetic acid;2-amino-6-chlorobenzoic acid?
The InChIKey is WRBYIOHKDRCRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.C2H4O2/c8-4-2-1-3-5(9)6(4)7(10)11;1-2(3)4/h1-3H,9H2,(H,10,11);1H3,(H,3,4).
What are the key properties of acetic acid;2-amino-6-chlorobenzoic acid?
acetic acid;2-amino-6-chlorobenzoic acid has a molecular weight of 231.63 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-6-chlorobenzoic acid is sourced from PubChem (CID 175066849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).