2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one

C14H13NO2 — CID 71141635

IUPAC2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one
SMILESO=c1oc(C2=CC=CCC2)nc2c1C=CCC2
InChIInChI=1S/C14H13NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-2,4,6,8H,3,5,7,9H2
InChIKeyNCDHJSOBWFJXEZ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.73
Rot. Bonds1

About 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one

2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one (PubChem CID 71141635) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one
PubChem CID71141635
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one
SMILESO=c1oc(C2=CC=CCC2)nc2c1C=CCC2
InChIInChI=1S/C14H13NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-2,4,6,8H,3,5,7,9H2
InChIKeyNCDHJSOBWFJXEZ-UHFFFAOYSA-N
XLogP2.73
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one (CID 71141635) is 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one is O=c1oc(C2=CC=CCC2)nc2c1C=CCC2.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one?
The InChIKey is NCDHJSOBWFJXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-2,4,6,8H,3,5,7,9H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one?
2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one has a molecular weight of 227.26 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-7,8-dihydro-3,1-benzoxazin-4-one is sourced from PubChem (CID 71141635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).