2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile

C12H17N3 — CID 533441

IUPAC2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile
SMILESCC(C)=CC(C#N)NC(C#N)C=C(C)C
InChIInChI=1S/C12H17N3/c1-9(2)5-11(7-13)15-12(8-14)6-10(3)4/h5-6,11-12,15H,1-4H3
InChIKeyHBYIMDHUOUVIPX-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.29
Rot. Bonds4

About 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile

2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile (PubChem CID 533441) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile.

Molecular Properties

Compound Name2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile
PubChem CID533441
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile
SMILESCC(C)=CC(C#N)NC(C#N)C=C(C)C
InChIInChI=1S/C12H17N3/c1-9(2)5-11(7-13)15-12(8-14)6-10(3)4/h5-6,11-12,15H,1-4H3
InChIKeyHBYIMDHUOUVIPX-UHFFFAOYSA-N
XLogP2.29
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile?
The IUPAC name of 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile (CID 533441) is 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile.
What is the SMILES notation for 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile?
The canonical SMILES for 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile is CC(C)=CC(C#N)NC(C#N)C=C(C)C.
What is the InChIKey of 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile?
The InChIKey is HBYIMDHUOUVIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-9(2)5-11(7-13)15-12(8-14)6-10(3)4/h5-6,11-12,15H,1-4H3.
What are the key properties of 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile?
2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile has a molecular weight of 203.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyano-3-methylbut-2-enyl)amino]-4-methylpent-3-enenitrile is sourced from PubChem (CID 533441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).