5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine

C11H19N — CID 142077108

IUPAC5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine
SMILESCC/C=N/C.CC1C=CC=CC1
InChIInChI=1S/C7H10.C4H9N/c1-7-5-3-2-4-6-7;1-3-4-5-2/h2-5,7H,6H2,1H3;4H,3H2,1-2H3/b;5-4+
InChIKeyVNGIKXIYIPTZKA-RCKHEGBHSA-N
MW165.28 g/mol
LogP3.24
Rot. Bonds1

About 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine

5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine (PubChem CID 142077108) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine.

Molecular Properties

Compound Name5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine
PubChem CID142077108
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine
SMILESCC/C=N/C.CC1C=CC=CC1
InChIInChI=1S/C7H10.C4H9N/c1-7-5-3-2-4-6-7;1-3-4-5-2/h2-5,7H,6H2,1H3;4H,3H2,1-2H3/b;5-4+
InChIKeyVNGIKXIYIPTZKA-RCKHEGBHSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.24
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 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine?
The IUPAC name of 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine (CID 142077108) is 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine.
What is the SMILES notation for 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine?
The canonical SMILES for 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine is CC/C=N/C.CC1C=CC=CC1.
What is the InChIKey of 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine?
The InChIKey is VNGIKXIYIPTZKA-RCKHEGBHSA-N. The full InChI is InChI=1S/C7H10.C4H9N/c1-7-5-3-2-4-6-7;1-3-4-5-2/h2-5,7H,6H2,1H3;4H,3H2,1-2H3/b;5-4+.
What are the key properties of 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine?
5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine has a molecular weight of 165.28 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohexa-1,3-diene;N-methylpropan-1-imine is sourced from PubChem (CID 142077108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).