(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile

C14H8ClN3O2 — CID 80524944

IUPAC(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C(\Cl)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H8ClN3O2/c15-14(11-2-1-3-12(8-11)18(19)20)13(9-16)10-4-6-17-7-5-10/h1-8H/b14-13+
InChIKeyAFLVNUGNKPNJPN-BUHFOSPRSA-N
MW285.69 g/mol
LogP3.62
Rot. Bonds3

About (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile

(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 80524944) has the molecular formula C14H8ClN3O2 and a molecular weight of 285.69 g/mol. Its IUPAC name is (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
PubChem CID80524944
Molecular FormulaC14H8ClN3O2
Molecular Weight285.69 g/mol
Exact Mass285.03
IUPAC Name(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C(\Cl)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H8ClN3O2/c15-14(11-2-1-3-12(8-11)18(19)20)13(9-16)10-4-6-17-7-5-10/h1-8H/b14-13+
InChIKeyAFLVNUGNKPNJPN-BUHFOSPRSA-N
XLogP3.62
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 53.62
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-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile
CID 76919275
3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525328
(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal
CID 91998721
1-(3-nitrophenyl)ethenol
CID 12600881
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
CID 66469823
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile
CID 42647818

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile (CID 80524944) is (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile is N#C/C(=C(\Cl)c1cccc([N+](=O)[O-])c1)c1ccncc1.
What is the InChIKey of (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is AFLVNUGNKPNJPN-BUHFOSPRSA-N. The full InChI is InChI=1S/C14H8ClN3O2/c15-14(11-2-1-3-12(8-11)18(19)20)13(9-16)10-4-6-17-7-5-10/h1-8H/b14-13+.
What are the key properties of (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile?
(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 285.69 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 80524944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).