N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide

C13H11ClN2O4 — CID 114304944

IUPACN-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCC(Cl)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11ClN2O4/c1-8(14)9-4-2-3-5-10(9)15-13(17)11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17)
InChIKeyQMUDZGWQKUFARI-UHFFFAOYSA-N
MW294.69 g/mol
LogP3.74
Rot. Bonds4

About N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide

N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 114304944) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID114304944
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC NameN-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCC(Cl)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11ClN2O4/c1-8(14)9-4-2-3-5-10(9)15-13(17)11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17)
InChIKeyQMUDZGWQKUFARI-UHFFFAOYSA-N
XLogP3.74
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-iodophenyl)-5-nitrofuran-2-carboxamide
CID 3269060
N-(2-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 17146683
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 43600991
5-nitro-N-(2-phenylphenyl)furan-2-carboxamide
CID 23829547
5-nitro-N-(2-sulfamoylphenyl)furan-2-carboxamide
CID 61128250
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
N-(2-bromo-3-chlorophenyl)-5-nitrofuran-2-carboxamide
CID 103479831
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46790038
N-(2-methylquinolin-8-yl)-5-nitrofuran-2-carboxamide
CID 2993763
N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 60533512
N-(4-anilinophenyl)-5-nitrofuran-2-carboxamide
CID 17146584

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide (CID 114304944) is N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide is CC(Cl)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is QMUDZGWQKUFARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-8(14)9-4-2-3-5-10(9)15-13(17)11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide?
N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 294.69 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 114304944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).