N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide

C16H14N4O3 — CID 682223

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O3/c21-16(11-5-7-12(8-6-11)20(22)23)17-10-9-15-18-13-3-1-2-4-14(13)19-15/h1-8H,9-10H2,(H,17,21)(H,18,19)
InChIKeyYRKQEVHZBYTOMJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.44
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide (PubChem CID 682223) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide
PubChem CID682223
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O3/c21-16(11-5-7-12(8-6-11)20(22)23)17-10-9-15-18-13-3-1-2-4-14(13)19-15/h1-8H,9-10H2,(H,17,21)(H,18,19)
InChIKeyYRKQEVHZBYTOMJ-UHFFFAOYSA-N
XLogP2.44
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide (CID 682223) is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide is O=C(NCCc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide?
The InChIKey is YRKQEVHZBYTOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-16(11-5-7-12(8-6-11)20(22)23)17-10-9-15-18-13-3-1-2-4-14(13)19-15/h1-8H,9-10H2,(H,17,21)(H,18,19).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide has a molecular weight of 310.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 682223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).