3-acetamido-5-amino-4-chlorobenzoic acid

C9H9ClN2O3 — CID 877397

IUPAC3-acetamido-5-amino-4-chlorobenzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(N)c1Cl
InChIInChI=1S/C9H9ClN2O3/c1-4(13)12-7-3-5(9(14)15)2-6(11)8(7)10/h2-3H,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyFMDQFDFZADBSMS-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.58
Rot. Bonds2

About 3-acetamido-5-amino-4-chlorobenzoic acid

3-acetamido-5-amino-4-chlorobenzoic acid (PubChem CID 877397) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 3-acetamido-5-amino-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-amino-4-chlorobenzoic acid
PubChem CID877397
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name3-acetamido-5-amino-4-chlorobenzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(N)c1Cl
InChIInChI=1S/C9H9ClN2O3/c1-4(13)12-7-3-5(9(14)15)2-6(11)8(7)10/h2-3H,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyFMDQFDFZADBSMS-UHFFFAOYSA-N
XLogP1.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.58
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

3-amino-4,5-dichlorobenzoic acid;hydrochloride
CID 91812481
3,4-diacetamidobenzoic acid
CID 2735923
N-(3-amino-2,5-dichlorophenyl)ethanethioamide
CID 23464363
3-amino-4-methyl-5-(sulfinoamino)benzoic acid
CID 58033635
4-acetamido-5-amino-2-hydroxybenzoic acid
CID 56966036
3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
methyl 4-[(3-amino-2,5-dichlorophenyl)carbamoyl]benzoate
CID 18962720
3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid
CID 91682686
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
4-acetamido-3-(aminomethyl)benzoic acid
CID 19359198
N-[5-(2-chloroacetyl)-2-hydroxyphenyl]acetamide
CID 7131311
3-acetamido-4-fluorosulfonylbenzoic acid
CID 167739166

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-amino-4-chlorobenzoic acid?
The IUPAC name of 3-acetamido-5-amino-4-chlorobenzoic acid (CID 877397) is 3-acetamido-5-amino-4-chlorobenzoic acid.
What is the SMILES notation for 3-acetamido-5-amino-4-chlorobenzoic acid?
The canonical SMILES for 3-acetamido-5-amino-4-chlorobenzoic acid is CC(=O)Nc1cc(C(=O)O)cc(N)c1Cl.
What is the InChIKey of 3-acetamido-5-amino-4-chlorobenzoic acid?
The InChIKey is FMDQFDFZADBSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-4(13)12-7-3-5(9(14)15)2-6(11)8(7)10/h2-3H,11H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-acetamido-5-amino-4-chlorobenzoic acid?
3-acetamido-5-amino-4-chlorobenzoic acid has a molecular weight of 228.63 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-amino-4-chlorobenzoic acid is sourced from PubChem (CID 877397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).