(2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile

C12H16N2 — CID 138509502

IUPAC(2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile
SMILESC=C/C=N/C(C)=C\C(C)/C=C(/C)C#N
InChIInChI=1S/C12H16N2/c1-5-6-14-12(4)8-10(2)7-11(3)9-13/h5-8,10H,1H2,2-4H3/b11-7-,12-8-,14-6+
InChIKeyAKOWSQYEPGVNGD-PEINTIOPSA-N
MW188.27 g/mol
LogP3.25
Rot. Bonds4

About (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile

(2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile (PubChem CID 138509502) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile.

Molecular Properties

Compound Name(2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile
PubChem CID138509502
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile
SMILESC=C/C=N/C(C)=C\C(C)/C=C(/C)C#N
InChIInChI=1S/C12H16N2/c1-5-6-14-12(4)8-10(2)7-11(3)9-13/h5-8,10H,1H2,2-4H3/b11-7-,12-8-,14-6+
InChIKeyAKOWSQYEPGVNGD-PEINTIOPSA-N
XLogP3.25
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-cyano-3-methyl-2-methylidenehex-4-enoic acid
CID 57182146
N-(2-fluoro-4-methylpent-2-en-3-yl)prop-2-en-1-imine
CID 91152307
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
(2E,4Z)-2-methyl-4-propan-2-ylhexa-2,4-dienenitrile
CID 176677129
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
CID 143284376
(Z)-3-methyl-2-(prop-2-enylideneamino)but-1-en-1-amine
CID 170195275
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
prop-2-enylidenecarbamic acid
CID 175459397
(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
CID 144521597
butane;N-prop-1-en-2-ylprop-2-en-1-imine
CID 144787234
(Z)-2,5-dimethylhex-2-enenitrile
CID 135253424
ethane;N'-ethenyl-N-prop-2-enylideneethanimidamide
CID 144981959

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile?
The IUPAC name of (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile (CID 138509502) is (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile.
What is the SMILES notation for (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile?
The canonical SMILES for (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile is C=C/C=N/C(C)=C\C(C)/C=C(/C)C#N.
What is the InChIKey of (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile?
The InChIKey is AKOWSQYEPGVNGD-PEINTIOPSA-N. The full InChI is InChI=1S/C12H16N2/c1-5-6-14-12(4)8-10(2)7-11(3)9-13/h5-8,10H,1H2,2-4H3/b11-7-,12-8-,14-6+.
What are the key properties of (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile?
(2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile has a molecular weight of 188.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2,4-dimethyl-6-(prop-2-enylideneamino)hepta-2,5-dienenitrile is sourced from PubChem (CID 138509502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).