3-methyl-2-methylidenenona-3,5-dienenitrile

C11H15N — CID 123694554

IUPAC3-methyl-2-methylidenenona-3,5-dienenitrile
SMILESC=C(C#N)C(C)=CC=CCCC
InChIInChI=1S/C11H15N/c1-4-5-6-7-8-10(2)11(3)9-12/h6-8H,3-5H2,1-2H3
InChIKeyMBUBWWOFMDOYHF-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.37
Rot. Bonds4

About 3-methyl-2-methylidenenona-3,5-dienenitrile

3-methyl-2-methylidenenona-3,5-dienenitrile (PubChem CID 123694554) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3-methyl-2-methylidenenona-3,5-dienenitrile.

Molecular Properties

Compound Name3-methyl-2-methylidenenona-3,5-dienenitrile
PubChem CID123694554
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3-methyl-2-methylidenenona-3,5-dienenitrile
SMILESC=C(C#N)C(C)=CC=CCCC
InChIInChI=1S/C11H15N/c1-4-5-6-7-8-10(2)11(3)9-12/h6-8H,3-5H2,1-2H3
InChIKeyMBUBWWOFMDOYHF-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.37
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

(3Z,5E)-3-methylnona-1,3,5-trien-2-ol
CID 142863796
3-methylnona-3,5-dien-2-one
CID 173004598
[(3Z,5Z)-3-methylnona-1,3,5-trien-2-yl]oxycyclopentane
CID 176941862
3-methylnona-1,3,5-triene
CID 154088357
(3Z,5Z)-3-methylnona-1,3,5-triene
CID 144680511
2-methyldeca-2,4,6-trienoic acid
CID 54490128
1-[3-[(3Z,5Z)-3-methyl-2-methylidenenona-3,5-dienyl]azetidin-1-yl]ethanone
CID 176942105
(3E)-2-methylhepta-1,3-diene
CID 12928201
2-methylhepta-1,3-diene
CID 54310621
(5E)-2-methylnona-2,3,5-triene
CID 14173231
(3Z)-hepta-1,3-diene
CID 6427773
[(E)-hex-2-enyl]-dimethyl-(2-methylprop-2-enyl)azanium
CID 101372296

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylidenenona-3,5-dienenitrile?
The IUPAC name of 3-methyl-2-methylidenenona-3,5-dienenitrile (CID 123694554) is 3-methyl-2-methylidenenona-3,5-dienenitrile.
What is the SMILES notation for 3-methyl-2-methylidenenona-3,5-dienenitrile?
The canonical SMILES for 3-methyl-2-methylidenenona-3,5-dienenitrile is C=C(C#N)C(C)=CC=CCCC.
What is the InChIKey of 3-methyl-2-methylidenenona-3,5-dienenitrile?
The InChIKey is MBUBWWOFMDOYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-4-5-6-7-8-10(2)11(3)9-12/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-methyl-2-methylidenenona-3,5-dienenitrile?
3-methyl-2-methylidenenona-3,5-dienenitrile has a molecular weight of 161.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylidenenona-3,5-dienenitrile is sourced from PubChem (CID 123694554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).