6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione

C12H11NO3 — CID 13060042

IUPAC6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione
SMILESO=c1[nH]c2cc3c(cc2oc1=O)CCCC3
InChIInChI=1S/C12H11NO3/c14-11-12(15)16-10-6-8-4-2-1-3-7(8)5-9(10)13-11/h5-6H,1-4H2,(H,13,14)
InChIKeyBBCFDMRBPMLIDX-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.36
Rot. Bonds

About 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione

6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione (PubChem CID 13060042) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione
PubChem CID13060042
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione
SMILESO=c1[nH]c2cc3c(cc2oc1=O)CCCC3
InChIInChI=1S/C12H11NO3/c14-11-12(15)16-10-6-8-4-2-1-3-7(8)5-9(10)13-11/h5-6H,1-4H2,(H,13,14)
InChIKeyBBCFDMRBPMLIDX-UHFFFAOYSA-N
XLogP1.36
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione?
The IUPAC name of 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione (CID 13060042) is 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione.
What is the SMILES notation for 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione?
The canonical SMILES for 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione is O=c1[nH]c2cc3c(cc2oc1=O)CCCC3.
What is the InChIKey of 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione?
The InChIKey is BBCFDMRBPMLIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11-12(15)16-10-6-8-4-2-1-3-7(8)5-9(10)13-11/h5-6H,1-4H2,(H,13,14).
What are the key properties of 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione?
6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione has a molecular weight of 217.22 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazine-2,3-dione is sourced from PubChem (CID 13060042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).