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

C13H7ClN2O4 — CID 104607066

IUPAC5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid
SMILESN#Cc1ccc(NC(=O)c2cc(C(=O)O)co2)cc1Cl
InChIInChI=1S/C13H7ClN2O4/c14-10-4-9(2-1-7(10)5-15)16-12(17)11-3-8(6-20-11)13(18)19/h1-4,6H,(H,16,17)(H,18,19)
InChIKeyZNHWFBAQEBHGLT-UHFFFAOYSA-N
MW290.66 g/mol
LogP2.76
Rot. Bonds3

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

5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid (PubChem CID 104607066) has the molecular formula C13H7ClN2O4 and a molecular weight of 290.66 g/mol. Its IUPAC name is 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid
PubChem CID104607066
Molecular FormulaC13H7ClN2O4
Molecular Weight290.66 g/mol
Exact Mass290.01
IUPAC Name5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid
SMILESN#Cc1ccc(NC(=O)c2cc(C(=O)O)co2)cc1Cl
InChIInChI=1S/C13H7ClN2O4/c14-10-4-9(2-1-7(10)5-15)16-12(17)11-3-8(6-20-11)13(18)19/h1-4,6H,(H,16,17)(H,18,19)
InChIKeyZNHWFBAQEBHGLT-UHFFFAOYSA-N
XLogP2.76
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.66
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-cyanophenyl)furan-3-carboxamide
CID 27033866
5-[(4-chloro-3-methoxyphenyl)carbamoyl]furan-3-carboxylic acid
CID 107622770
5-[(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylic acid
CID 104607082
N-(3-chloro-4-cyanophenyl)-4-phenylbenzamide
CID 2113579
N-(3-chloro-4-cyanophenyl)-3-hydroxypyridine-2-carboxamide
CID 54861491
2-bromo-N-(3-chloro-4-cyanophenyl)pyridine-4-carboxamide
CID 113255877
N-(3-chloro-4-cyanophenyl)-2,5-dimethylfuran-3-carboxamide
CID 78780293
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
2-amino-4-chloro-N-(3-chloro-4-cyanophenyl)benzamide
CID 43168358
N-(3-chloro-4-cyanophenyl)-2-hydrazinylpyridine-4-carboxamide
CID 62241163
2-bromo-N-(3-chloro-4-cyanophenyl)pyridine-3-carboxamide
CID 103756371
N-(3-chloro-4-cyanophenyl)-4-hydrazinylpyridine-3-carboxamide
CID 81255856

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid (CID 104607066) is 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid is N#Cc1ccc(NC(=O)c2cc(C(=O)O)co2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid?
The InChIKey is ZNHWFBAQEBHGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O4/c14-10-4-9(2-1-7(10)5-15)16-12(17)11-3-8(6-20-11)13(18)19/h1-4,6H,(H,16,17)(H,18,19).
What are the key properties of 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid?
5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid has a molecular weight of 290.66 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-cyanophenyl)carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 104607066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).