4-ethanimidoyl-3-methylpent-2-enedinitrile

C8H9N3 — CID 56628792

IUPAC4-ethanimidoyl-3-methylpent-2-enedinitrile
SMILES[H]/N=C(\C)C(C#N)C(C)=CC#N
InChIInChI=1S/C8H9N3/c1-6(3-4-9)8(5-10)7(2)11/h3,8,11H,1-2H3/b6-3?,11-7+
InChIKeyBNBJABZNURWAPR-MJTQWOBDSA-N
MW147.18 g/mol
LogP1.64
Rot. Bonds2

About 4-ethanimidoyl-3-methylpent-2-enedinitrile

4-ethanimidoyl-3-methylpent-2-enedinitrile (PubChem CID 56628792) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-ethanimidoyl-3-methylpent-2-enedinitrile.

Molecular Properties

Compound Name4-ethanimidoyl-3-methylpent-2-enedinitrile
PubChem CID56628792
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name4-ethanimidoyl-3-methylpent-2-enedinitrile
SMILES[H]/N=C(\C)C(C#N)C(C)=CC#N
InChIInChI=1S/C8H9N3/c1-6(3-4-9)8(5-10)7(2)11/h3,8,11H,1-2H3/b6-3?,11-7+
InChIKeyBNBJABZNURWAPR-MJTQWOBDSA-N
XLogP1.64
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-Imino-4-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 89346723
3-Propanimidoylcyclopropene-1-carbonitrile
CID 121480677
6-Ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile
CID 123274492
2-Imino-5-methylcyclohex-3-ene-1-carbonitrile
CID 123575141
3-Imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile
CID 123602743
(E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile
CID 135247878
3-Imino-4-methyl-2-propan-2-ylidenepentanenitrile
CID 143962859
6-(Cyanomethylidene)cyclohexa-2,4-diene-1-carboximidoyl cyanide
CID 176155759

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-3-methylpent-2-enedinitrile?
The IUPAC name of 4-ethanimidoyl-3-methylpent-2-enedinitrile (CID 56628792) is 4-ethanimidoyl-3-methylpent-2-enedinitrile.
What is the SMILES notation for 4-ethanimidoyl-3-methylpent-2-enedinitrile?
The canonical SMILES for 4-ethanimidoyl-3-methylpent-2-enedinitrile is [H]/N=C(\C)C(C#N)C(C)=CC#N.
What is the InChIKey of 4-ethanimidoyl-3-methylpent-2-enedinitrile?
The InChIKey is BNBJABZNURWAPR-MJTQWOBDSA-N. The full InChI is InChI=1S/C8H9N3/c1-6(3-4-9)8(5-10)7(2)11/h3,8,11H,1-2H3/b6-3?,11-7+.
What are the key properties of 4-ethanimidoyl-3-methylpent-2-enedinitrile?
4-ethanimidoyl-3-methylpent-2-enedinitrile has a molecular weight of 147.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-3-methylpent-2-enedinitrile is sourced from PubChem (CID 56628792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).