N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide

C16H13ClN4O3 — CID 707837

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O3/c17-11-6-5-10(9-14(11)21(23)24)16(22)18-8-7-15-19-12-3-1-2-4-13(12)20-15/h1-6,9H,7-8H2,(H,18,22)(H,19,20)
InChIKeyGYWDNVCGQOXZBI-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.10
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide (PubChem CID 707837) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide
PubChem CID707837
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O3/c17-11-6-5-10(9-14(11)21(23)24)16(22)18-8-7-15-19-12-3-1-2-4-13(12)20-15/h1-6,9H,7-8H2,(H,18,22)(H,19,20)
InChIKeyGYWDNVCGQOXZBI-UHFFFAOYSA-N
XLogP3.10
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.10
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-chloro-3-nitrobenzamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide (CID 707837) is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide is O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide?
The InChIKey is GYWDNVCGQOXZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-11-6-5-10(9-14(11)21(23)24)16(22)18-8-7-15-19-12-3-1-2-4-13(12)20-15/h1-6,9H,7-8H2,(H,18,22)(H,19,20).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide has a molecular weight of 344.76 g/mol, XLogP of 3.10, 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-chloro-3-nitrobenzamide is sourced from PubChem (CID 707837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).