3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid

C12H11Cl2NO4 — CID 167658726

IUPAC3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid
SMILESO=C(CCl)Cc1cc(NC(=O)CCl)cc(C(=O)O)c1
InChIInChI=1S/C12H11Cl2NO4/c13-5-10(16)3-7-1-8(12(18)19)4-9(2-7)15-11(17)6-14/h1-2,4H,3,5-6H2,(H,15,17)(H,18,19)
InChIKeyRQINMXAZEPGOKY-UHFFFAOYSA-N
MW304.13 g/mol
LogP1.91
Rot. Bonds6

About 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid

3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid (PubChem CID 167658726) has the molecular formula C12H11Cl2NO4 and a molecular weight of 304.13 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid
PubChem CID167658726
Molecular FormulaC12H11Cl2NO4
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid
SMILESO=C(CCl)Cc1cc(NC(=O)CCl)cc(C(=O)O)c1
InChIInChI=1S/C12H11Cl2NO4/c13-5-10(16)3-7-1-8(12(18)19)4-9(2-7)15-11(17)6-14/h1-2,4H,3,5-6H2,(H,15,17)(H,18,19)
InChIKeyRQINMXAZEPGOKY-UHFFFAOYSA-N
XLogP1.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate
CID 6988728
3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid
CID 101204301
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
2-[3-[(2-chloroacetyl)amino]phenyl]-N-methylacetamide
CID 166410090
5-[3-(cyclopropylamino)propanoylamino]benzene-1,3-dicarboxylic acid
CID 61160112
2-chloro-N-(3-ethylphenyl)acetamide
CID 2384588
5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 60645677
2-chloro-N-[3,5-dichloro-4-[[2,6-dichloro-4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 102528845
5-[[2-(2-methoxyethylamino)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 79271306

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid?
The IUPAC name of 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid (CID 167658726) is 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid?
The canonical SMILES for 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid is O=C(CCl)Cc1cc(NC(=O)CCl)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid?
The InChIKey is RQINMXAZEPGOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4/c13-5-10(16)3-7-1-8(12(18)19)4-9(2-7)15-11(17)6-14/h1-2,4H,3,5-6H2,(H,15,17)(H,18,19).
What are the key properties of 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid?
3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid has a molecular weight of 304.13 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid is sourced from PubChem (CID 167658726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).