5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one

C12H15NO — CID 170078079

IUPAC5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one
SMILESC=C(C)C1=NCC(=C)C(=O)C(C)=C1C
InChIInChI=1S/C12H15NO/c1-7(2)11-9(4)10(5)12(14)8(3)6-13-11/h1,3,6H2,2,4-5H3
InChIKeyLAWPFROWXVWBRW-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.48
Rot. Bonds1

About 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one

5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one (PubChem CID 170078079) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one
PubChem CID170078079
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one
SMILESC=C(C)C1=NCC(=C)C(=O)C(C)=C1C
InChIInChI=1S/C12H15NO/c1-7(2)11-9(4)10(5)12(14)8(3)6-13-11/h1,3,6H2,2,4-5H3
InChIKeyLAWPFROWXVWBRW-UHFFFAOYSA-N
XLogP2.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one?
The IUPAC name of 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one (CID 170078079) is 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one?
The canonical SMILES for 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one is C=C(C)C1=NCC(=C)C(=O)C(C)=C1C.
What is the InChIKey of 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one?
The InChIKey is LAWPFROWXVWBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-7(2)11-9(4)10(5)12(14)8(3)6-13-11/h1,3,6H2,2,4-5H3.
What are the key properties of 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one?
5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one has a molecular weight of 189.26 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-methylidene-7-prop-1-en-2-yl-2H-azepin-4-one is sourced from PubChem (CID 170078079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).