N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide

C18H14N2O4 — CID 721291

IUPACN-benzyl-N-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(c1ccco1)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O4/c21-18(17-10-5-11-24-17)19(13-14-6-2-1-3-7-14)15-8-4-9-16(12-15)20(22)23/h1-12H,13H2
InChIKeyDHJQWPFOKXQNGN-UHFFFAOYSA-N
MW322.32 g/mol
LogP4.03
Rot. Bonds5

About N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide

N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 721291) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(3-nitrophenyl)furan-2-carboxamide
PubChem CID721291
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC NameN-benzyl-N-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(c1ccco1)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O4/c21-18(17-10-5-11-24-17)19(13-14-6-2-1-3-7-14)15-8-4-9-16(12-15)20(22)23/h1-12H,13H2
InChIKeyDHJQWPFOKXQNGN-UHFFFAOYSA-N
XLogP4.03
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide (CID 721291) is N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide is O=C(c1ccco1)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is DHJQWPFOKXQNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-18(17-10-5-11-24-17)19(13-14-6-2-1-3-7-14)15-8-4-9-16(12-15)20(22)23/h1-12H,13H2.
What are the key properties of N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide?
N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 721291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).