5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid

C12H7ClN2O6 — CID 107812070

IUPAC5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H7ClN2O6/c13-7-2-1-6(5-8(7)15(19)20)14-11(16)9-3-4-10(21-9)12(17)18/h1-5H,(H,14,16)(H,17,18)
InChIKeyKMRPGNKJCSJGMC-UHFFFAOYSA-N
MW310.65 g/mol
LogP2.79
Rot. Bonds4

About 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid

5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid (PubChem CID 107812070) has the molecular formula C12H7ClN2O6 and a molecular weight of 310.65 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid
PubChem CID107812070
Molecular FormulaC12H7ClN2O6
Molecular Weight310.65 g/mol
Exact Mass310.00
IUPAC Name5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H7ClN2O6/c13-7-2-1-6(5-8(7)15(19)20)14-11(16)9-3-4-10(21-9)12(17)18/h1-5H,(H,14,16)(H,17,18)
InChIKeyKMRPGNKJCSJGMC-UHFFFAOYSA-N
XLogP2.79
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic 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

4-(chloromethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43346941
4-(aminomethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43708452
N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 1340842
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
6-chloro-N-(4-chloro-3-nitrophenyl)pyridazine-3-carboxamide
CID 61040906
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N-(4-chloro-3-nitrophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119387
N-(4-chloro-3-nitrophenyl)-2-iodobenzamide
CID 3343277
N-(4-chloro-3-nitrophenyl)thiophene-2-carboxamide
CID 768178
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid (CID 107812070) is 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid?
The InChIKey is KMRPGNKJCSJGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O6/c13-7-2-1-6(5-8(7)15(19)20)14-11(16)9-3-4-10(21-9)12(17)18/h1-5H,(H,14,16)(H,17,18).
What are the key properties of 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid?
5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid has a molecular weight of 310.65 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 107812070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).