(Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine

C11H15N — CID 90394680

IUPAC(Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(/C)C1C=CC=CC1C
InChIInChI=1S/C11H15N/c1-9-5-3-4-6-11(9)10(2)7-8-12/h3-9,11-12H,1-2H3/b10-7-,12-8+
InChIKeyUSRGLTXNCTYLFH-MITUOZDPSA-N
MW161.25 g/mol
LogP2.96
Rot. Bonds2

About (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine

(Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine (PubChem CID 90394680) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine
PubChem CID90394680
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name(Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(/C)C1C=CC=CC1C
InChIInChI=1S/C11H15N/c1-9-5-3-4-6-11(9)10(2)7-8-12/h3-9,11-12H,1-2H3/b10-7-,12-8+
InChIKeyUSRGLTXNCTYLFH-MITUOZDPSA-N
XLogP2.96
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine?
The IUPAC name of (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine (CID 90394680) is (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine.
What is the SMILES notation for (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine?
The canonical SMILES for (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine is [H]/N=C/C=C(/C)C1C=CC=CC1C.
What is the InChIKey of (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine?
The InChIKey is USRGLTXNCTYLFH-MITUOZDPSA-N. The full InChI is InChI=1S/C11H15N/c1-9-5-3-4-6-11(9)10(2)7-8-12/h3-9,11-12H,1-2H3/b10-7-,12-8+.
What are the key properties of (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine?
(Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine has a molecular weight of 161.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine is sourced from PubChem (CID 90394680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).