(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile

C15H21N3 — CID 91262022

IUPAC(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile
SMILESC=C(C)C(=C\C(C)=N\C)/N=C(C)/C=C(\C)CC#N
InChIInChI=1S/C15H21N3/c1-11(2)15(10-13(4)17-6)18-14(5)9-12(3)7-8-16/h9-10H,1,7H2,2-6H3/b12-9+,15-10+,17-13+,18-14+
InChIKeyLWLOOCFPRZPJCX-GNYLKNORSA-N
MW243.35 g/mol
LogP3.86
Rot. Bonds5

About (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile

(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile (PubChem CID 91262022) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile.

Molecular Properties

Compound Name(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile
PubChem CID91262022
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile
SMILESC=C(C)C(=C\C(C)=N\C)/N=C(C)/C=C(\C)CC#N
InChIInChI=1S/C15H21N3/c1-11(2)15(10-13(4)17-6)18-14(5)9-12(3)7-8-16/h9-10H,1,7H2,2-6H3/b12-9+,15-10+,17-13+,18-14+
InChIKeyLWLOOCFPRZPJCX-GNYLKNORSA-N
XLogP3.86
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile with MolForge

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Related Compounds

N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine
CID 88948199
N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide
CID 91044419
(Z)-N-[(3E)-5-ethylideneocta-1,3,6-trien-2-yl]pent-3-en-2-imine
CID 123395754
(Z)-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]pent-3-en-2-imine
CID 126661402
(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile
CID 126661668
3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile
CID 134372314
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
CID 139385990
N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]but-3-en-2-imine
CID 141944800
(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile;propane
CID 142562020
ethane;N-[(4Z)-4-methylhexa-2,4-dienyl]ethanimidoyl cyanide;propane
CID 143343941
N-[(Z,4Z)-4-[(3Z,5E,6Z)-5-ethylidene-8-methylazocin-2-ylidene]but-2-en-2-yl]methanimine
CID 144132911
(3Z,5E,6Z)-5-ethylidene-2-N-methyl-4-N-methylidenenona-3,6,8-triene-2,4-diimine
CID 144203893

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile?
The IUPAC name of (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile (CID 91262022) is (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile.
What is the SMILES notation for (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile?
The canonical SMILES for (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile is C=C(C)C(=C\C(C)=N\C)/N=C(C)/C=C(\C)CC#N.
What is the InChIKey of (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile?
The InChIKey is LWLOOCFPRZPJCX-GNYLKNORSA-N. The full InChI is InChI=1S/C15H21N3/c1-11(2)15(10-13(4)17-6)18-14(5)9-12(3)7-8-16/h9-10H,1,7H2,2-6H3/b12-9+,15-10+,17-13+,18-14+.
What are the key properties of (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile?
(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile has a molecular weight of 243.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile is sourced from PubChem (CID 91262022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).