N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine

C9H13N — CID 138507988

IUPACN-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine
SMILESC/C=N/C1CC=CC=C1C
InChIInChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h3-6,9H,7H2,1-2H3/b10-3+
InChIKeyKXBJGWNVLNMGLL-XCVCLJGOSA-N
MW135.21 g/mol
LogP2.35
Rot. Bonds1

About N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine

N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine (PubChem CID 138507988) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine.

Molecular Properties

Compound NameN-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine
PubChem CID138507988
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC NameN-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine
SMILESC/C=N/C1CC=CC=C1C
InChIInChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h3-6,9H,7H2,1-2H3/b10-3+
InChIKeyKXBJGWNVLNMGLL-XCVCLJGOSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
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 N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine?
The IUPAC name of N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine (CID 138507988) is N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine.
What is the SMILES notation for N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine?
The canonical SMILES for N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine is C/C=N/C1CC=CC=C1C.
What is the InChIKey of N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine?
The InChIKey is KXBJGWNVLNMGLL-XCVCLJGOSA-N. The full InChI is InChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h3-6,9H,7H2,1-2H3/b10-3+.
What are the key properties of N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine?
N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine has a molecular weight of 135.21 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine is sourced from PubChem (CID 138507988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).