N,4-dimethyl-5-oxohept-2-enimidoyl cyanide

C10H14N2O — CID 123481194

IUPACN,4-dimethyl-5-oxohept-2-enimidoyl cyanide
SMILESCCC(=O)C(C)C=C/C(C#N)=N/C
InChIInChI=1S/C10H14N2O/c1-4-10(13)8(2)5-6-9(7-11)12-3/h5-6,8H,4H2,1-3H3/b6-5?,12-9-
InChIKeyWOHJSKDPQJBIQT-DZSVHYLSSA-N
MW178.23 g/mol
LogP1.75
Rot. Bonds4

About N,4-dimethyl-5-oxohept-2-enimidoyl cyanide

N,4-dimethyl-5-oxohept-2-enimidoyl cyanide (PubChem CID 123481194) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is N,4-dimethyl-5-oxohept-2-enimidoyl cyanide.

Molecular Properties

Compound NameN,4-dimethyl-5-oxohept-2-enimidoyl cyanide
PubChem CID123481194
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC NameN,4-dimethyl-5-oxohept-2-enimidoyl cyanide
SMILESCCC(=O)C(C)C=C/C(C#N)=N/C
InChIInChI=1S/C10H14N2O/c1-4-10(13)8(2)5-6-9(7-11)12-3/h5-6,8H,4H2,1-3H3/b6-5?,12-9-
InChIKeyWOHJSKDPQJBIQT-DZSVHYLSSA-N
XLogP1.75
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N,4-dimethyl-5-oxohept-2-enimidoyl cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-Dihydropyridin-6-yl)-2-methylpropan-1-one
CID 68049953
2-methyl-1-(2H-pyrrol-5-yl)propan-1-one
CID 89368532
(Z)-3-methyl-6-methyliminohept-4-en-2-one
CID 123343354
(Z)-N,4-dimethyl-5-oxohex-2-enimidoyl cyanide
CID 144168281
6-(2-methylpropyl)-2-oxo-3H-pyridine-3-carbonitrile
CID 13240379

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-oxohept-2-enimidoyl cyanide?
The IUPAC name of N,4-dimethyl-5-oxohept-2-enimidoyl cyanide (CID 123481194) is N,4-dimethyl-5-oxohept-2-enimidoyl cyanide.
What is the SMILES notation for N,4-dimethyl-5-oxohept-2-enimidoyl cyanide?
The canonical SMILES for N,4-dimethyl-5-oxohept-2-enimidoyl cyanide is CCC(=O)C(C)C=C/C(C#N)=N/C.
What is the InChIKey of N,4-dimethyl-5-oxohept-2-enimidoyl cyanide?
The InChIKey is WOHJSKDPQJBIQT-DZSVHYLSSA-N. The full InChI is InChI=1S/C10H14N2O/c1-4-10(13)8(2)5-6-9(7-11)12-3/h5-6,8H,4H2,1-3H3/b6-5?,12-9-.
What are the key properties of N,4-dimethyl-5-oxohept-2-enimidoyl cyanide?
N,4-dimethyl-5-oxohept-2-enimidoyl cyanide has a molecular weight of 178.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-5-oxohept-2-enimidoyl cyanide is sourced from PubChem (CID 123481194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).