3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid

C15H11ClN2O5 — CID 108745366

IUPAC3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11ClN2O5/c16-12-5-4-10(7-13(12)18(22)23)14(19)17-8-9-2-1-3-11(6-9)15(20)21/h1-7H,8H2,(H,17,19)(H,20,21)
InChIKeyKMLZJZLUNLRJBA-UHFFFAOYSA-N
MW334.72 g/mol
LogP2.88
Rot. Bonds5

About 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid

3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid (PubChem CID 108745366) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
PubChem CID108745366
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11ClN2O5/c16-12-5-4-10(7-13(12)18(22)23)14(19)17-8-9-2-1-3-11(6-9)15(20)21/h1-7H,8H2,(H,17,19)(H,20,21)
InChIKeyKMLZJZLUNLRJBA-UHFFFAOYSA-N
XLogP2.88
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
CID 108745394
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 9082110
N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide
CID 9323987
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide
CID 4930847
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25467394

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid (CID 108745366) is 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid?
The InChIKey is KMLZJZLUNLRJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-12-5-4-10(7-13(12)18(22)23)14(19)17-8-9-2-1-3-11(6-9)15(20)21/h1-7H,8H2,(H,17,19)(H,20,21).
What are the key properties of 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid?
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid has a molecular weight of 334.72 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 108745366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).