3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile

C10H14N2 — CID 123602743

IUPAC3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile
SMILES[H]/N=C(\C=C(C)C)C(C#N)=C(C)C
InChIInChI=1S/C10H14N2/c1-7(2)5-10(12)9(6-11)8(3)4/h5,12H,1-4H3/b12-10+
InChIKeyVHXYZXLKJSZATR-ZRDIBKRKSA-N
MW162.24 g/mol
LogP2.83
Rot. Bonds2

About 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile

3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile (PubChem CID 123602743) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile.

Molecular Properties

Compound Name3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile
PubChem CID123602743
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile
SMILES[H]/N=C(\C=C(C)C)C(C#N)=C(C)C
InChIInChI=1S/C10H14N2/c1-7(2)5-10(12)9(6-11)8(3)4/h5,12H,1-4H3/b12-10+
InChIKeyVHXYZXLKJSZATR-ZRDIBKRKSA-N
XLogP2.83
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-Diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile
CID 21218269
3,6-Diiminocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 21218270
4-Ethanimidoyl-3-methylpent-2-enedinitrile
CID 56628792
(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
CID 89013630
3,6-Diiminocyclohexa-1,4-diene-1-carbonitrile
CID 90003161
(Z)-4-ethyl-5-iminohept-3-enenitrile
CID 90243438
(Z)-3-methylhept-3-en-2-imine
CID 90869422
4-Ethenylidene-6-iminocyclohexene-1-carbonitrile
CID 91039047
4-Ethanimidoyl-2-ethenylhexa-2,4-dienenitrile
CID 91137659
(3E)-3,6-dimethylhepta-3,6-diene-2,5-diimine
CID 91336852
3,6-Dimethylhepta-3,6-dien-2-imine
CID 91523155
(E)-4-imino-3-methylpent-2-enenitrile
CID 118054344

Frequently Asked Questions

What is the IUPAC name of 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile?
The IUPAC name of 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile (CID 123602743) is 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile.
What is the SMILES notation for 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile?
The canonical SMILES for 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile is [H]/N=C(\C=C(C)C)C(C#N)=C(C)C.
What is the InChIKey of 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile?
The InChIKey is VHXYZXLKJSZATR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H14N2/c1-7(2)5-10(12)9(6-11)8(3)4/h5,12H,1-4H3/b12-10+.
What are the key properties of 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile?
3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile has a molecular weight of 162.24 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile is sourced from PubChem (CID 123602743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).