(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile

C13H14N2O — CID 90005499

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C13H14N2O/c1-10(16)12(9-14)8-11-4-6-13(7-5-11)15(2)3/h4-8H,1-3H3/b12-8+
InChIKeyHSAHFJQCIPQGTC-XYOKQWHBSA-N
MW214.27 g/mol
LogP2.25
Rot. Bonds3

About (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile (PubChem CID 90005499) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
PubChem CID90005499
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C13H14N2O/c1-10(16)12(9-14)8-11-4-6-13(7-5-11)15(2)3/h4-8H,1-3H3/b12-8+
InChIKeyHSAHFJQCIPQGTC-XYOKQWHBSA-N
XLogP2.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
(Z)-N-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705
tert-butyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5376155
(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 159021108
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979462
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
CID 121015192
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 78055991
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile (CID 90005499) is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile?
The InChIKey is HSAHFJQCIPQGTC-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10(16)12(9-14)8-11-4-6-13(7-5-11)15(2)3/h4-8H,1-3H3/b12-8+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile has a molecular weight of 214.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 90005499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).