2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile

C16H9FN4O2 — CID 2861401

IUPAC2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1F)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9FN4O2/c17-13-6-5-12(21(22)23)8-10(13)7-11(9-18)16-19-14-3-1-2-4-15(14)20-16/h1-8H,(H,19,20)
InChIKeyARXFSECDKMXHTC-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.67
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile (PubChem CID 2861401) has the molecular formula C16H9FN4O2 and a molecular weight of 308.27 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
PubChem CID2861401
Molecular FormulaC16H9FN4O2
Molecular Weight308.27 g/mol
Exact Mass308.07
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1F)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9FN4O2/c17-13-6-5-12(21(22)23)8-10(13)7-11(9-18)16-19-14-3-1-2-4-15(14)20-16/h1-8H,(H,19,20)
InChIKeyARXFSECDKMXHTC-UHFFFAOYSA-N
XLogP3.67
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
CID 7367543
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 5083643
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126093088
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873
3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135492020
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile
CID 135607303
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
CID 6362729

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile (CID 2861401) is 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cc([N+](=O)[O-])ccc1F)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is ARXFSECDKMXHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O2/c17-13-6-5-12(21(22)23)8-10(13)7-11(9-18)16-19-14-3-1-2-4-15(14)20-16/h1-8H,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 308.27 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2861401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).