7-propyl-1,2-dihydro-3-benzoxepin-5-one

C13H16O2 — CID 62731889

IUPAC7-propyl-1,2-dihydro-3-benzoxepin-5-one
SMILESCCCc1ccc2c(c1)C(=O)COCC2
InChIInChI=1S/C13H16O2/c1-2-3-10-4-5-11-6-7-15-9-13(14)12(11)8-10/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyAUGUIEBHBSWVNS-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.39
Rot. Bonds2

About 7-propyl-1,2-dihydro-3-benzoxepin-5-one

7-propyl-1,2-dihydro-3-benzoxepin-5-one (PubChem CID 62731889) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 7-propyl-1,2-dihydro-3-benzoxepin-5-one.

Molecular Properties

Compound Name7-propyl-1,2-dihydro-3-benzoxepin-5-one
PubChem CID62731889
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name7-propyl-1,2-dihydro-3-benzoxepin-5-one
SMILESCCCc1ccc2c(c1)C(=O)COCC2
InChIInChI=1S/C13H16O2/c1-2-3-10-4-5-11-6-7-15-9-13(14)12(11)8-10/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyAUGUIEBHBSWVNS-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-1,2-dihydro-3-benzoxepin-5-one?
The IUPAC name of 7-propyl-1,2-dihydro-3-benzoxepin-5-one (CID 62731889) is 7-propyl-1,2-dihydro-3-benzoxepin-5-one.
What is the SMILES notation for 7-propyl-1,2-dihydro-3-benzoxepin-5-one?
The canonical SMILES for 7-propyl-1,2-dihydro-3-benzoxepin-5-one is CCCc1ccc2c(c1)C(=O)COCC2.
What is the InChIKey of 7-propyl-1,2-dihydro-3-benzoxepin-5-one?
The InChIKey is AUGUIEBHBSWVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-10-4-5-11-6-7-15-9-13(14)12(11)8-10/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 7-propyl-1,2-dihydro-3-benzoxepin-5-one?
7-propyl-1,2-dihydro-3-benzoxepin-5-one has a molecular weight of 204.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-1,2-dihydro-3-benzoxepin-5-one is sourced from PubChem (CID 62731889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).