1-(2H-azepin-3-yl)propan-1-one

C9H11NO — CID 175692965

IUPAC1-(2H-azepin-3-yl)propan-1-one
SMILESCCC(=O)C1=CC=CC=NC1
InChIInChI=1S/C9H11NO/c1-2-9(11)8-5-3-4-6-10-7-8/h3-6H,2,7H2,1H3
InChIKeyBNRZTVOVCNAPIE-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.53
Rot. Bonds2

About 1-(2H-azepin-3-yl)propan-1-one

1-(2H-azepin-3-yl)propan-1-one (PubChem CID 175692965) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-(2H-azepin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2H-azepin-3-yl)propan-1-one
PubChem CID175692965
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-(2H-azepin-3-yl)propan-1-one
SMILESCCC(=O)C1=CC=CC=NC1
InChIInChI=1S/C9H11NO/c1-2-9(11)8-5-3-4-6-10-7-8/h3-6H,2,7H2,1H3
InChIKeyBNRZTVOVCNAPIE-UHFFFAOYSA-N
XLogP1.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-azepin-3-yl)propan-1-one?
The IUPAC name of 1-(2H-azepin-3-yl)propan-1-one (CID 175692965) is 1-(2H-azepin-3-yl)propan-1-one.
What is the SMILES notation for 1-(2H-azepin-3-yl)propan-1-one?
The canonical SMILES for 1-(2H-azepin-3-yl)propan-1-one is CCC(=O)C1=CC=CC=NC1.
What is the InChIKey of 1-(2H-azepin-3-yl)propan-1-one?
The InChIKey is BNRZTVOVCNAPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-9(11)8-5-3-4-6-10-7-8/h3-6H,2,7H2,1H3.
What are the key properties of 1-(2H-azepin-3-yl)propan-1-one?
1-(2H-azepin-3-yl)propan-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-azepin-3-yl)propan-1-one is sourced from PubChem (CID 175692965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).