4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile

C11H16N2 — CID 589549

IUPAC4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile
SMILESCC(C)=C/C=N/C(C#N)C=C(C)C
InChIInChI=1S/C11H16N2/c1-9(2)5-6-13-11(8-12)7-10(3)4/h5-7,11H,1-4H3/b13-6+
InChIKeyUTQFPQWHBTXFSA-AWNIVKPZSA-N
MW176.26 g/mol
LogP2.88
Rot. Bonds3

About 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile

4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile (PubChem CID 589549) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile.

Molecular Properties

Compound Name4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile
PubChem CID589549
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile
SMILESCC(C)=C/C=N/C(C#N)C=C(C)C
InChIInChI=1S/C11H16N2/c1-9(2)5-6-13-11(8-12)7-10(3)4/h5-7,11H,1-4H3/b13-6+
InChIKeyUTQFPQWHBTXFSA-AWNIVKPZSA-N
XLogP2.88
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylimino-4-methyl-pent-3-enenitrile
CID 572298
2-(3,7-Dimethyl-octa-2,6-dienylideneamino)-4,8-dimethylnona-3,7-dienenitrile
CID 5362845
4-Pentenenitrile, 4-methyl-2-([3,7-dimethyl-2,6-octadienylidene]amino)
CID 5365914
2-(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-succinonitrile
CID 5374302
N-(4-methylpent-3-en-2-yl)ethanimine
CID 91216620
4-(But-2-enylideneamino)-2-ethylbut-2-enenitrile
CID 123437410
N-(3-methylpent-3-en-2-yl)prop-2-en-1-imine
CID 123613858
N-(4-methylhex-3-en-2-yl)ethanimine
CID 123631160
N-butan-2-yl-3-methylpent-2-en-1-imine
CID 123658947
(6Z)-2,5,7-trimethyl-2,5-dihydro-1,4-diazocine
CID 143015883
(6Z)-2,5,5,7,8-pentamethyl-2H-1,4-diazocine;propane
CID 144058970
2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile
CID 155402727

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile?
The IUPAC name of 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile (CID 589549) is 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile.
What is the SMILES notation for 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile?
The canonical SMILES for 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile is CC(C)=C/C=N/C(C#N)C=C(C)C.
What is the InChIKey of 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile?
The InChIKey is UTQFPQWHBTXFSA-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H16N2/c1-9(2)5-6-13-11(8-12)7-10(3)4/h5-7,11H,1-4H3/b13-6+.
What are the key properties of 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile?
4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile has a molecular weight of 176.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile is sourced from PubChem (CID 589549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).