(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile

C21H19N5O2 — CID 6010230

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N5O2/c22-14-16(21-23-17-6-2-3-7-18(17)24-21)12-15-8-9-19(20(13-15)26(27)28)25-10-4-1-5-11-25/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,23,24)/b16-12+
InChIKeyYKUWVLSQVPCNKU-FOWTUZBSSA-N
MW373.42 g/mol
LogP4.53
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 6010230) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
PubChem CID6010230
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N5O2/c22-14-16(21-23-17-6-2-3-7-18(17)24-21)12-15-8-9-19(20(13-15)26(27)28)25-10-4-1-5-11-25/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,23,24)/b16-12+
InChIKeyYKUWVLSQVPCNKU-FOWTUZBSSA-N
XLogP4.53
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile
CID 5286784
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
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
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 135404679
5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286607
2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 3410416
(E)-2-(1H-benzimidazol-2-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 6002782
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
(Z)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398011

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile (CID 6010230) is (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is YKUWVLSQVPCNKU-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-14-16(21-23-17-6-2-3-7-18(17)24-21)12-15-8-9-19(20(13-15)26(27)28)25-10-4-1-5-11-25/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,23,24)/b16-12+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 373.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 6010230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).