(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile

C10H13N — CID 89181055

IUPAC(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile
SMILESC=C(C)/C(C#N)=C\C=C(C)C
InChIInChI=1S/C10H13N/c1-8(2)5-6-10(7-11)9(3)4/h5-6H,3H2,1-2,4H3/b10-6-
InChIKeyJHZXYBKYLLSSHW-POHAHGRESA-N
MW147.22 g/mol
LogP2.98
Rot. Bonds2

About (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile

(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile (PubChem CID 89181055) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile
PubChem CID89181055
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile
SMILESC=C(C)/C(C#N)=C\C=C(C)C
InChIInChI=1S/C10H13N/c1-8(2)5-6-10(7-11)9(3)4/h5-6H,3H2,1-2,4H3/b10-6-
InChIKeyJHZXYBKYLLSSHW-POHAHGRESA-N
XLogP2.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile?
The IUPAC name of (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile (CID 89181055) is (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile?
The canonical SMILES for (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile is C=C(C)/C(C#N)=C\C=C(C)C.
What is the InChIKey of (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile?
The InChIKey is JHZXYBKYLLSSHW-POHAHGRESA-N. The full InChI is InChI=1S/C10H13N/c1-8(2)5-6-10(7-11)9(3)4/h5-6H,3H2,1-2,4H3/b10-6-.
What are the key properties of (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile?
(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile has a molecular weight of 147.22 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile is sourced from PubChem (CID 89181055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).