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

C16H13ClN4O3 — CID 27161579

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O3/c17-10-5-6-11(14(9-10)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)
InChIKeyPLGQUUQWXNXDSP-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.10
Rot. Bonds5

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

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide (PubChem CID 27161579) 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-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide
PubChem CID27161579
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O3/c17-10-5-6-11(14(9-10)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)
InChIKeyPLGQUUQWXNXDSP-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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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
CID 18105058
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-chloro-2-(tetrazol-1-yl)benzamide
CID 39989934
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 21008933
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-chloropyridine-4-carboxamide
CID 103607169
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18105129
N-[2-(1H-benzimidazol-2-yl)ethyl]quinoline-4-carboxamide
CID 59018404
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide
CID 34258206
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 5297042

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide (CID 27161579) is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide is O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide?
The InChIKey is PLGQUUQWXNXDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-10-5-6-11(14(9-10)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-2-nitrobenzamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-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-2-nitrobenzamide is sourced from PubChem (CID 27161579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).