1-methyl-3H-azepin-2-imine

C7H10N2 — CID 141023876

IUPAC1-methyl-3H-azepin-2-imine
SMILES[H]/N=C1\CC=CC=CN1C
InChIInChI=1S/C7H10N2/c1-9-6-4-2-3-5-7(9)8/h2-4,6,8H,5H2,1H3/b8-7+
InChIKeyKLKKTOAYRXSEEB-BQYQJAHWSA-N
MW122.17 g/mol
LogP1.37
Rot. Bonds

About 1-methyl-3H-azepin-2-imine

1-methyl-3H-azepin-2-imine (PubChem CID 141023876) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 1-methyl-3H-azepin-2-imine.

Molecular Properties

Compound Name1-methyl-3H-azepin-2-imine
PubChem CID141023876
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name1-methyl-3H-azepin-2-imine
SMILES[H]/N=C1\CC=CC=CN1C
InChIInChI=1S/C7H10N2/c1-9-6-4-2-3-5-7(9)8/h2-4,6,8H,5H2,1H3/b8-7+
InChIKeyKLKKTOAYRXSEEB-BQYQJAHWSA-N
XLogP1.37
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)-3H-azepin-2-imine
CID 140972576
N,N-dimethyl-3H-azepin-2-amine
CID 15331813
N-methyl-1,3-dihydroazepin-2-imine
CID 136209100
1-methyl-3H-pyrrol-2-imine
CID 100937012
1,3-dimethyl-3H-azepin-2-imine
CID 141023885
1-[(Z)-prop-1-enyl]-4H-azepin-7-imine
CID 142470848

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3H-azepin-2-imine?
The IUPAC name of 1-methyl-3H-azepin-2-imine (CID 141023876) is 1-methyl-3H-azepin-2-imine.
What is the SMILES notation for 1-methyl-3H-azepin-2-imine?
The canonical SMILES for 1-methyl-3H-azepin-2-imine is [H]/N=C1\CC=CC=CN1C.
What is the InChIKey of 1-methyl-3H-azepin-2-imine?
The InChIKey is KLKKTOAYRXSEEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H10N2/c1-9-6-4-2-3-5-7(9)8/h2-4,6,8H,5H2,1H3/b8-7+.
What are the key properties of 1-methyl-3H-azepin-2-imine?
1-methyl-3H-azepin-2-imine has a molecular weight of 122.17 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3H-azepin-2-imine is sourced from PubChem (CID 141023876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).