6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine

C13H13N — CID 123452584

IUPAC6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(C)=CC1=CC(C#C)=CC
InChIInChI=1S/C13H13N/c1-4-11(5-2)9-12-8-10(3)6-7-13(12)14/h1,5-9,14H,2-3H3/b11-5?,12-9?,14-13+
InChIKeyGKJIGDUAYZKJFZ-ABDGLLOMSA-N
MW183.25 g/mol
LogP3.03
Rot. Bonds1

About 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine

6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine (PubChem CID 123452584) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine
PubChem CID123452584
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(C)=CC1=CC(C#C)=CC
InChIInChI=1S/C13H13N/c1-4-11(5-2)9-12-8-10(3)6-7-13(12)14/h1,5-9,14H,2-3H3/b11-5?,12-9?,14-13+
InChIKeyGKJIGDUAYZKJFZ-ABDGLLOMSA-N
XLogP3.03
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine (CID 123452584) is 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC(C)=CC1=CC(C#C)=CC.
What is the InChIKey of 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine?
The InChIKey is GKJIGDUAYZKJFZ-ABDGLLOMSA-N. The full InChI is InChI=1S/C13H13N/c1-4-11(5-2)9-12-8-10(3)6-7-13(12)14/h1,5-9,14H,2-3H3/b11-5?,12-9?,14-13+.
What are the key properties of 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine?
6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine has a molecular weight of 183.25 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 123452584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).