7,7-bis(prop-2-enyl)-1H-azepin-2-one

C12H15NO — CID 67292869

IUPAC7,7-bis(prop-2-enyl)-1H-azepin-2-one
SMILESC=CCC1(CC=C)C=CC=CC(=O)N1
InChIInChI=1S/C12H15NO/c1-3-8-12(9-4-2)10-6-5-7-11(14)13-12/h3-7,10H,1-2,8-9H2,(H,13,14)
InChIKeyYUTUSCNAHUWQJQ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.12
Rot. Bonds4

About 7,7-bis(prop-2-enyl)-1H-azepin-2-one

7,7-bis(prop-2-enyl)-1H-azepin-2-one (PubChem CID 67292869) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 7,7-bis(prop-2-enyl)-1H-azepin-2-one.

Molecular Properties

Compound Name7,7-bis(prop-2-enyl)-1H-azepin-2-one
PubChem CID67292869
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name7,7-bis(prop-2-enyl)-1H-azepin-2-one
SMILESC=CCC1(CC=C)C=CC=CC(=O)N1
InChIInChI=1S/C12H15NO/c1-3-8-12(9-4-2)10-6-5-7-11(14)13-12/h3-7,10H,1-2,8-9H2,(H,13,14)
InChIKeyYUTUSCNAHUWQJQ-UHFFFAOYSA-N
XLogP2.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis(prop-2-enyl)-1H-azepin-2-one?
The IUPAC name of 7,7-bis(prop-2-enyl)-1H-azepin-2-one (CID 67292869) is 7,7-bis(prop-2-enyl)-1H-azepin-2-one.
What is the SMILES notation for 7,7-bis(prop-2-enyl)-1H-azepin-2-one?
The canonical SMILES for 7,7-bis(prop-2-enyl)-1H-azepin-2-one is C=CCC1(CC=C)C=CC=CC(=O)N1.
What is the InChIKey of 7,7-bis(prop-2-enyl)-1H-azepin-2-one?
The InChIKey is YUTUSCNAHUWQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-8-12(9-4-2)10-6-5-7-11(14)13-12/h3-7,10H,1-2,8-9H2,(H,13,14).
What are the key properties of 7,7-bis(prop-2-enyl)-1H-azepin-2-one?
7,7-bis(prop-2-enyl)-1H-azepin-2-one has a molecular weight of 189.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(prop-2-enyl)-1H-azepin-2-one is sourced from PubChem (CID 67292869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).