(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile

C14H9N3O2 — CID 12012670

IUPAC(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H9N3O2/c15-9-12(8-11-4-2-1-3-5-11)14-7-6-13(10-16-14)17(18)19/h1-8,10H/b12-8+
InChIKeyLXLHAGQHHOZOSP-XYOKQWHBSA-N
MW251.25 g/mol
LogP3.05
Rot. Bonds3

About (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile

(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile (PubChem CID 12012670) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile
PubChem CID12012670
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H9N3O2/c15-9-12(8-11-4-2-1-3-5-11)14-7-6-13(10-16-14)17(18)19/h1-8,10H/b12-8+
InChIKeyLXLHAGQHHOZOSP-XYOKQWHBSA-N
XLogP3.05
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
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)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile
CID 12014966
(Z)-2-(5-chloro-2-pyridinyl)-3-phenylprop-2-enenitrile
CID 147899977
(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662588
(Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9027761
N-benzoyl-5-nitropyridine-2-carboxamide
CID 21405378
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile
CID 1252261
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
5-nitropyridine-2-carbothioamide
CID 82668935
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile (CID 12012670) is (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile?
The InChIKey is LXLHAGQHHOZOSP-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H9N3O2/c15-9-12(8-11-4-2-1-3-5-11)14-7-6-13(10-16-14)17(18)19/h1-8,10H/b12-8+.
What are the key properties of (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile?
(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile has a molecular weight of 251.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 12012670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).