2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile

C16H9N5O5 — CID 23963467

IUPAC2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9N5O5/c17-8-12(16-18-13-3-1-2-4-14(13)19-16)15(22)9-5-10(20(23)24)7-11(6-9)21(25)26/h1-7,12H,(H,18,19)
InChIKeyRRFFYDMBZGRGKW-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.87
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile

2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile (PubChem CID 23963467) has the molecular formula C16H9N5O5 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
PubChem CID23963467
Molecular FormulaC16H9N5O5
Molecular Weight351.28 g/mol
Exact Mass351.06
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9N5O5/c17-8-12(16-18-13-3-1-2-4-14(13)19-16)15(22)9-5-10(20(23)24)7-11(6-9)21(25)26/h1-7,12H,(H,18,19)
InChIKeyRRFFYDMBZGRGKW-UHFFFAOYSA-N
XLogP2.87
TPSA155.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(5-phenyl-3-pyridinyl)propanenitrile
CID 129380747
4-[(2R)-2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]-N,N-diethylbenzenesulfonamide
CID 2331571
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 2729248
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea
CID 60527648
2-(1H-benzimidazol-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanenitrile
CID 154773694
2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile
CID 4009718
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile (CID 23963467) is 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile?
The InChIKey is RRFFYDMBZGRGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5O5/c17-8-12(16-18-13-3-1-2-4-14(13)19-16)15(22)9-5-10(20(23)24)7-11(6-9)21(25)26/h1-7,12H,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile?
2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile has a molecular weight of 351.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 23963467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).