(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile

C12H15N — CID 143819014

IUPAC(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(C)\C(=C/C)C(=C)C
InChIInChI=1S/C12H15N/c1-6-11(8-13)10(5)12(7-2)9(3)4/h6-7H,1,3H2,2,4-5H3/b11-10+,12-7-
InChIKeyLETIANSDPMVMND-RFWXHOBXSA-N
MW173.26 g/mol
LogP3.53
Rot. Bonds3

About (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile

(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile (PubChem CID 143819014) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile
PubChem CID143819014
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(C)\C(=C/C)C(=C)C
InChIInChI=1S/C12H15N/c1-6-11(8-13)10(5)12(7-2)9(3)4/h6-7H,1,3H2,2,4-5H3/b11-10+,12-7-
InChIKeyLETIANSDPMVMND-RFWXHOBXSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-2-ethenyl-3-fluorohexa-2,4-dienenitrile
CID 143717901
(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile
CID 144961491
(4Z)-2-methyl-3-methylidene-4-prop-1-en-2-ylhexa-1,4-diene
CID 166480860
but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile
CID 157132961
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514
2-ethenyl-3-phenylbut-2-enenitrile
CID 91598563
(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile
CID 163485118
(2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 142139467
(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile
CID 143883028
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173
(Z)-2,3-bis(prop-1-en-2-yl)but-2-enedinitrile
CID 145301363
(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile (CID 143819014) is (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile is C=C/C(C#N)=C(C)\C(=C/C)C(=C)C.
What is the InChIKey of (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile?
The InChIKey is LETIANSDPMVMND-RFWXHOBXSA-N. The full InChI is InChI=1S/C12H15N/c1-6-11(8-13)10(5)12(7-2)9(3)4/h6-7H,1,3H2,2,4-5H3/b11-10+,12-7-.
What are the key properties of (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile?
(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile has a molecular weight of 173.26 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile is sourced from PubChem (CID 143819014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).