N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide

C20H13ClN4O3 — CID 4987130

IUPACN-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H13ClN4O3/c21-16-9-8-14(25(27)28)11-15(16)20(26)22-13-5-3-4-12(10-13)19-23-17-6-1-2-7-18(17)24-19/h1-11H,(H,22,26)(H,23,24)
InChIKeyBMYZUOVLWJQDRY-UHFFFAOYSA-N
MW392.80 g/mol
LogP5.04
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide

N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide (PubChem CID 4987130) has the molecular formula C20H13ClN4O3 and a molecular weight of 392.80 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide
PubChem CID4987130
Molecular FormulaC20H13ClN4O3
Molecular Weight392.80 g/mol
Exact Mass392.07
IUPAC NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H13ClN4O3/c21-16-9-8-14(25(27)28)11-15(16)20(26)22-13-5-3-4-12(10-13)19-23-17-6-1-2-7-18(17)24-19/h1-11H,(H,22,26)(H,23,24)
InChIKeyBMYZUOVLWJQDRY-UHFFFAOYSA-N
XLogP5.04
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.80
LogP ≤ 55.04
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-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide (CID 4987130) is N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide is O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide?
The InChIKey is BMYZUOVLWJQDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3/c21-16-9-8-14(25(27)28)11-15(16)20(26)22-13-5-3-4-12(10-13)19-23-17-6-1-2-7-18(17)24-19/h1-11H,(H,22,26)(H,23,24).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide?
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide has a molecular weight of 392.80 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 4987130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).