N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide

C12H9ClN2O4 — CID 17146050

IUPACN-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9ClN2O4/c13-9-3-1-8(2-4-9)7-14-12(16)10-5-6-11(19-10)15(17)18/h1-6H,7H2,(H,14,16)
InChIKeyXTDUDYAUBSTBCY-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.77
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide

N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide (PubChem CID 17146050) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
PubChem CID17146050
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC NameN-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9ClN2O4/c13-9-3-1-8(2-4-9)7-14-12(16)10-5-6-11(19-10)15(17)18/h1-6H,7H2,(H,14,16)
InChIKeyXTDUDYAUBSTBCY-UHFFFAOYSA-N
XLogP2.77
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide
CID 51082850
5-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]furan-2-carboxamide
CID 71941563
N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146681
N-(6-hydroxyhexyl)-5-nitrofuran-2-carboxamide
CID 103919565
N-(4-chloro-2-iodophenyl)-5-nitrofuran-2-carboxamide
CID 113257818
5-nitro-N-(2-sulfamoylethyl)furan-2-carboxamide
CID 61129714
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide (CID 17146050) is N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is XTDUDYAUBSTBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-9-3-1-8(2-4-9)7-14-12(16)10-5-6-11(19-10)15(17)18/h1-6H,7H2,(H,14,16).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide?
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 280.67 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 17146050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).