1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one

C9H13NO2 — CID 12003018

IUPAC1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one
SMILESC=C1OC(=O)N2CCCCCC12
InChIInChI=1S/C9H13NO2/c1-7-8-5-3-2-4-6-10(8)9(11)12-7/h8H,1-6H2
InChIKeyMVYFHWNEALFNCT-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.89
Rot. Bonds

About 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one

1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one (PubChem CID 12003018) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one.

Molecular Properties

Compound Name1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one
PubChem CID12003018
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one
SMILESC=C1OC(=O)N2CCCCCC12
InChIInChI=1S/C9H13NO2/c1-7-8-5-3-2-4-6-10(8)9(11)12-7/h8H,1-6H2
InChIKeyMVYFHWNEALFNCT-UHFFFAOYSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one?
The IUPAC name of 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one (CID 12003018) is 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one.
What is the SMILES notation for 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one?
The canonical SMILES for 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one is C=C1OC(=O)N2CCCCCC12.
What is the InChIKey of 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one?
The InChIKey is MVYFHWNEALFNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7-8-5-3-2-4-6-10(8)9(11)12-7/h8H,1-6H2.
What are the key properties of 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one?
1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one has a molecular weight of 167.21 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one is sourced from PubChem (CID 12003018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).