2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride

C15H12ClN3O2 — CID 71966072

IUPAC2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(C=Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H11N3O2.ClH/c19-18(20)12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)17-15;/h1-10H,(H,16,17);1H
InChIKeyTWPYVAIDPJHVRH-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.06
Rot. Bonds3

About 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride

2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride (PubChem CID 71966072) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
PubChem CID71966072
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(C=Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H11N3O2.ClH/c19-18(20)12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)17-15;/h1-10H,(H,16,17);1H
InChIKeyTWPYVAIDPJHVRH-UHFFFAOYSA-N
XLogP4.06
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 53304207
4-hydroxy-5-nitro-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 126352446
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-quinolin-4-one
CID 155542140
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
4-[2-(1H-benzimidazol-2-yl)ethenyl]aniline
CID 2749986
2-[(E)-2-(4-methylphenyl)ethenyl]-1H-benzimidazole
CID 6048083

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride (CID 71966072) is 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride is Cl.O=[N+]([O-])c1cccc(C=Cc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride?
The InChIKey is TWPYVAIDPJHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2.ClH/c19-18(20)12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)17-15;/h1-10H,(H,16,17);1H.
What are the key properties of 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride?
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride has a molecular weight of 301.73 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 71966072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).