(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile

C16H14N4O2 — CID 12014966

IUPAC(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H14N4O2/c1-19(2)14-5-3-12(4-6-14)9-13(10-17)16-8-7-15(11-18-16)20(21)22/h3-9,11H,1-2H3/b13-9+
InChIKeyWMLOMCKRDYZFMG-UKTHLTGXSA-N
MW294.31 g/mol
LogP3.12
Rot. Bonds4

About (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile

(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile (PubChem CID 12014966) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile
PubChem CID12014966
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H14N4O2/c1-19(2)14-5-3-12(4-6-14)9-13(10-17)16-8-7-15(11-18-16)20(21)22/h3-9,11H,1-2H3/b13-9+
InChIKeyWMLOMCKRDYZFMG-UKTHLTGXSA-N
XLogP3.12
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile
CID 12012670
(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 6090614
2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 25271394
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate
CID 154755233
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
N-methoxy-N-methyl-5-nitropyridine-2-carboxamide
CID 169122058
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile (CID 12014966) is (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile is CN(C)c1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile?
The InChIKey is WMLOMCKRDYZFMG-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-19(2)14-5-3-12(4-6-14)9-13(10-17)16-8-7-15(11-18-16)20(21)22/h3-9,11H,1-2H3/b13-9+.
What are the key properties of (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile?
(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile has a molecular weight of 294.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 12014966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).