N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide

C18H12N4O4 — CID 4144967

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H12N4O4/c23-18(15-9-10-16(26-15)22(24)25)19-12-7-5-11(6-8-12)17-20-13-3-1-2-4-14(13)21-17/h1-10H,(H,19,23)(H,20,21)
InChIKeyXETUPRUSICSEJT-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.98
Rot. Bonds4

About N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 4144967) has the molecular formula C18H12N4O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID4144967
Molecular FormulaC18H12N4O4
Molecular Weight348.32 g/mol
Exact Mass348.09
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H12N4O4/c23-18(15-9-10-16(26-15)22(24)25)19-12-7-5-11(6-8-12)17-20-13-3-1-2-4-14(13)21-17/h1-10H,(H,19,23)(H,20,21)
InChIKeyXETUPRUSICSEJT-UHFFFAOYSA-N
XLogP3.98
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.98
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 4144967) is N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is XETUPRUSICSEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4/c23-18(15-9-10-16(26-15)22(24)25)19-12-7-5-11(6-8-12)17-20-13-3-1-2-4-14(13)21-17/h1-10H,(H,19,23)(H,20,21).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 348.32 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 4144967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).