2-prop-1-en-2-ylazepin-3-one

C9H9NO — CID 174471172

IUPAC2-prop-1-en-2-ylazepin-3-one
SMILESC=C(C)c1nccccc1=O
InChIInChI=1S/C9H9NO/c1-7(2)9-8(11)5-3-4-6-10-9/h3-6H,1H2,2H3
InChIKeySZPHNVJMNUQNLB-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.47
Rot. Bonds1

About 2-prop-1-en-2-ylazepin-3-one

2-prop-1-en-2-ylazepin-3-one (PubChem CID 174471172) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-prop-1-en-2-ylazepin-3-one.

Molecular Properties

Compound Name2-prop-1-en-2-ylazepin-3-one
PubChem CID174471172
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name2-prop-1-en-2-ylazepin-3-one
SMILESC=C(C)c1nccccc1=O
InChIInChI=1S/C9H9NO/c1-7(2)9-8(11)5-3-4-6-10-9/h3-6H,1H2,2H3
InChIKeySZPHNVJMNUQNLB-UHFFFAOYSA-N
XLogP1.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-ylazepin-3-one?
The IUPAC name of 2-prop-1-en-2-ylazepin-3-one (CID 174471172) is 2-prop-1-en-2-ylazepin-3-one.
What is the SMILES notation for 2-prop-1-en-2-ylazepin-3-one?
The canonical SMILES for 2-prop-1-en-2-ylazepin-3-one is C=C(C)c1nccccc1=O.
What is the InChIKey of 2-prop-1-en-2-ylazepin-3-one?
The InChIKey is SZPHNVJMNUQNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7(2)9-8(11)5-3-4-6-10-9/h3-6H,1H2,2H3.
What are the key properties of 2-prop-1-en-2-ylazepin-3-one?
2-prop-1-en-2-ylazepin-3-one has a molecular weight of 147.18 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-ylazepin-3-one is sourced from PubChem (CID 174471172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).