2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile

C14H16N2O — CID 4069487

IUPAC2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=CNc1ccccc1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(17)11(9-15)10-16-12-7-5-4-6-8-12/h4-8,10,16H,1-3H3
InChIKeyQTPNMRHOYXANEB-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.12
Rot. Bonds3

About 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile

2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 4069487) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
PubChem CID4069487
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=CNc1ccccc1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(17)11(9-15)10-16-12-7-5-4-6-8-12/h4-8,10,16H,1-3H3
InChIKeyQTPNMRHOYXANEB-UHFFFAOYSA-N
XLogP3.12
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2819446
(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6378552
4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile
CID 53413452
(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
CID 2744918
2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 5073617
(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
CID 11559806
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
CID 22302401

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile (CID 4069487) is 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=CNc1ccccc1.
What is the InChIKey of 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is QTPNMRHOYXANEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)13(17)11(9-15)10-16-12-7-5-4-6-8-12/h4-8,10,16H,1-3H3.
What are the key properties of 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile?
2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 228.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 4069487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).