(Z)-2-methylidene-3-phenylhex-3-enenitrile

C13H13N — CID 167310558

IUPAC(Z)-2-methylidene-3-phenylhex-3-enenitrile
SMILESC=C(C#N)/C(=C\CC)c1ccccc1
InChIInChI=1S/C13H13N/c1-3-7-13(11(2)10-14)12-8-5-4-6-9-12/h4-9H,2-3H2,1H3/b13-7+
InChIKeyWDGYHUJQDTUQED-NTUHNPAUSA-N
MW183.25 g/mol
LogP3.56
Rot. Bonds3

About (Z)-2-methylidene-3-phenylhex-3-enenitrile

(Z)-2-methylidene-3-phenylhex-3-enenitrile (PubChem CID 167310558) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is (Z)-2-methylidene-3-phenylhex-3-enenitrile.

Molecular Properties

Compound Name(Z)-2-methylidene-3-phenylhex-3-enenitrile
PubChem CID167310558
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name(Z)-2-methylidene-3-phenylhex-3-enenitrile
SMILESC=C(C#N)/C(=C\CC)c1ccccc1
InChIInChI=1S/C13H13N/c1-3-7-13(11(2)10-14)12-8-5-4-6-9-12/h4-9H,2-3H2,1H3/b13-7+
InChIKeyWDGYHUJQDTUQED-NTUHNPAUSA-N
XLogP3.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.56
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

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3-phenylhex-3-en-2-one
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1-deuteriohexa-1,3-dien-3-ylbenzene
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N,N-dimethylethanamine;2-phenylprop-2-enenitrile
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ethyl 2-phenylpent-2-enoate
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ethenamine;prop-1-en-2-ylbenzene
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(Z)-2-phenylhex-2-enenitrile
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but-1-en-2-ylbenzene;prop-2-enenitrile
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(2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylidene-3-phenylhex-3-enenitrile?
The IUPAC name of (Z)-2-methylidene-3-phenylhex-3-enenitrile (CID 167310558) is (Z)-2-methylidene-3-phenylhex-3-enenitrile.
What is the SMILES notation for (Z)-2-methylidene-3-phenylhex-3-enenitrile?
The canonical SMILES for (Z)-2-methylidene-3-phenylhex-3-enenitrile is C=C(C#N)/C(=C\CC)c1ccccc1.
What is the InChIKey of (Z)-2-methylidene-3-phenylhex-3-enenitrile?
The InChIKey is WDGYHUJQDTUQED-NTUHNPAUSA-N. The full InChI is InChI=1S/C13H13N/c1-3-7-13(11(2)10-14)12-8-5-4-6-9-12/h4-9H,2-3H2,1H3/b13-7+.
What are the key properties of (Z)-2-methylidene-3-phenylhex-3-enenitrile?
(Z)-2-methylidene-3-phenylhex-3-enenitrile has a molecular weight of 183.25 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylidene-3-phenylhex-3-enenitrile is sourced from PubChem (CID 167310558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).