2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid

C14H8Cl2N2O5 — CID 126380677

IUPAC2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H8Cl2N2O5/c15-7-3-8(16)5-9(4-7)17-13(19)12-6-10(18(22)23)1-2-11(12)14(20)21/h1-6H,(H,17,19)(H,20,21)
InChIKeyUFBKVOMJGFSLHO-UHFFFAOYSA-N
MW355.13 g/mol
LogP3.85
Rot. Bonds4

About 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid

2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid (PubChem CID 126380677) has the molecular formula C14H8Cl2N2O5 and a molecular weight of 355.13 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
PubChem CID126380677
Molecular FormulaC14H8Cl2N2O5
Molecular Weight355.13 g/mol
Exact Mass353.98
IUPAC Name2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H8Cl2N2O5/c15-7-3-8(16)5-9(4-7)17-13(19)12-6-10(18(22)23)1-2-11(12)14(20)21/h1-6H,(H,17,19)(H,20,21)
InChIKeyUFBKVOMJGFSLHO-UHFFFAOYSA-N
XLogP3.85
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 53.85
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'}

Analyze 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(3,5-dichlorophenyl)-5-nitrobenzamide
CID 62152532
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
N-(3-chloro-5-fluorophenyl)-2-iodo-5-nitrobenzamide
CID 103774972
bis(4-nitrophthalic acid);zirconium
CID 5176883
4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 3942380
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
CID 5121715
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
CID 7386526
2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16778187
2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid
CID 16771403
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid (CID 126380677) is 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid?
The InChIKey is UFBKVOMJGFSLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O5/c15-7-3-8(16)5-9(4-7)17-13(19)12-6-10(18(22)23)1-2-11(12)14(20)21/h1-6H,(H,17,19)(H,20,21).
What are the key properties of 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid?
2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid has a molecular weight of 355.13 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 126380677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).