(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile

C15H20N2 — CID 126661668

IUPAC(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile
SMILESC=C(C)C(=C/C)/N=C(C)\C(/C=C\C)=C(\C)C#N
InChIInChI=1S/C15H20N2/c1-7-9-14(12(5)10-16)13(6)17-15(8-2)11(3)4/h7-9H,3H2,1-2,4-6H3/b9-7-,14-12-,15-8-,17-13+
InChIKeyXJYNQLZGTKBAOH-LLRCURHGSA-N
MW228.34 g/mol
LogP4.34
Rot. Bonds4

About (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile

(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile (PubChem CID 126661668) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile
PubChem CID126661668
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile
SMILESC=C(C)C(=C/C)/N=C(C)\C(/C=C\C)=C(\C)C#N
InChIInChI=1S/C15H20N2/c1-7-9-14(12(5)10-16)13(6)17-15(8-2)11(3)4/h7-9H,3H2,1-2,4-6H3/b9-7-,14-12-,15-8-,17-13+
InChIKeyXJYNQLZGTKBAOH-LLRCURHGSA-N
XLogP4.34
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.34
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile (CID 126661668) is (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile is C=C(C)C(=C/C)/N=C(C)\C(/C=C\C)=C(\C)C#N.
What is the InChIKey of (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile?
The InChIKey is XJYNQLZGTKBAOH-LLRCURHGSA-N. The full InChI is InChI=1S/C15H20N2/c1-7-9-14(12(5)10-16)13(6)17-15(8-2)11(3)4/h7-9H,3H2,1-2,4-6H3/b9-7-,14-12-,15-8-,17-13+.
What are the key properties of (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile?
(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile has a molecular weight of 228.34 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile is sourced from PubChem (CID 126661668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).