(3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile

C9H11N — CID 142026515

IUPAC(3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile
SMILESC=C/C=C\C(C#N)=C(C)C
InChIInChI=1S/C9H11N/c1-4-5-6-9(7-10)8(2)3/h4-6H,1H2,2-3H3/b6-5-
InChIKeyOJEAVQSSGHURES-WAYWQWQTSA-N
MW133.19 g/mol
LogP2.59
Rot. Bonds2

About (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile

(3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile (PubChem CID 142026515) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile
PubChem CID142026515
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name(3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile
SMILESC=C/C=C\C(C#N)=C(C)C
InChIInChI=1S/C9H11N/c1-4-5-6-9(7-10)8(2)3/h4-6H,1H2,2-3H3/b6-5-
InChIKeyOJEAVQSSGHURES-WAYWQWQTSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.59
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

2-[(2E,3Z)-2-ethylidenehexa-3,5-dienylidene]propanedinitrile
CID 145486678
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
(3Z)-5-ethyl-6-methylhepta-1,3,5-triene
CID 143033929
(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
CID 144521597
(2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile
CID 143427931
(3Z,6Z)-4-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraene
CID 145164686
(2Z,4Z)-hepta-2,4,6-triene-2,3-diol
CID 130419647
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 54095007
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514
4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene
CID 142488116
(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile (CID 142026515) is (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile is C=C/C=C\C(C#N)=C(C)C.
What is the InChIKey of (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile?
The InChIKey is OJEAVQSSGHURES-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H11N/c1-4-5-6-9(7-10)8(2)3/h4-6H,1H2,2-3H3/b6-5-.
What are the key properties of (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile?
(3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile has a molecular weight of 133.19 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 142026515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).