7-nitro-3H-benzimidazole-5-carbonitrile

C8H4N4O2 — CID 130772161

IUPAC7-nitro-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])c2nc[nH]c2c1
InChIInChI=1S/C8H4N4O2/c9-3-5-1-6-8(11-4-10-6)7(2-5)12(13)14/h1-2,4H,(H,10,11)
InChIKeySZSKBYWYMFYHCN-UHFFFAOYSA-N
MW188.15 g/mol
LogP1.34
Rot. Bonds1

About 7-nitro-3H-benzimidazole-5-carbonitrile

7-nitro-3H-benzimidazole-5-carbonitrile (PubChem CID 130772161) has the molecular formula C8H4N4O2 and a molecular weight of 188.15 g/mol. Its IUPAC name is 7-nitro-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name7-nitro-3H-benzimidazole-5-carbonitrile
PubChem CID130772161
Molecular FormulaC8H4N4O2
Molecular Weight188.15 g/mol
Exact Mass188.03
IUPAC Name7-nitro-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])c2nc[nH]c2c1
InChIInChI=1S/C8H4N4O2/c9-3-5-1-6-8(11-4-10-6)7(2-5)12(13)14/h1-2,4H,(H,10,11)
InChIKeySZSKBYWYMFYHCN-UHFFFAOYSA-N
XLogP1.34
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 51.34
H-Bond Donors ≤ 51
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

6-methyl-4-nitro-1H-benzimidazole
CID 46707907
7-methoxy-3H-benzimidazole-5-carbonitrile
CID 130952637
4-bromo-5-fluoro-6-nitro-1H-benzimidazole
CID 162773242
6-nitro-1H-benzimidazole-5-sulfonyl chloride
CID 137214254
aminophosphonic acid;4-nitro-1H-benzimidazole
CID 66650456
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
4,7-dinitro-1H-benzimidazole
CID 119091833
6-(1H-imidazol-5-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471795
3,5-dinitrobenzonitrile
CID 20062
6-bromo-8-nitro-3H-quinazolin-4-one
CID 137317043
4-amino-3-nitrobenzonitrile
CID 595901
4,7-dichloro-6-nitro-1H-benzimidazole
CID 95909581

Frequently Asked Questions

What is the IUPAC name of 7-nitro-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 7-nitro-3H-benzimidazole-5-carbonitrile (CID 130772161) is 7-nitro-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 7-nitro-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 7-nitro-3H-benzimidazole-5-carbonitrile is N#Cc1cc([N+](=O)[O-])c2nc[nH]c2c1.
What is the InChIKey of 7-nitro-3H-benzimidazole-5-carbonitrile?
The InChIKey is SZSKBYWYMFYHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O2/c9-3-5-1-6-8(11-4-10-6)7(2-5)12(13)14/h1-2,4H,(H,10,11).
What are the key properties of 7-nitro-3H-benzimidazole-5-carbonitrile?
7-nitro-3H-benzimidazole-5-carbonitrile has a molecular weight of 188.15 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 130772161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).