4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one

C9H4N2O2 — CID 67915386

IUPAC4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one
SMILESO=C1N=c2cc3c(nc2O1)=CC=C3
InChIInChI=1S/C9H4N2O2/c12-9-11-7-4-5-2-1-3-6(5)10-8(7)13-9/h1-4H
InChIKeyUCVJWWHRJQNYGP-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.02
Rot. Bonds

About 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one

4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one (PubChem CID 67915386) has the molecular formula C9H4N2O2 and a molecular weight of 172.14 g/mol. Its IUPAC name is 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one.

Molecular Properties

Compound Name4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one
PubChem CID67915386
Molecular FormulaC9H4N2O2
Molecular Weight172.14 g/mol
Exact Mass172.03
IUPAC Name4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one
SMILESO=C1N=c2cc3c(nc2O1)=CC=C3
InChIInChI=1S/C9H4N2O2/c12-9-11-7-4-5-2-1-3-6(5)10-8(7)13-9/h1-4H
InChIKeyUCVJWWHRJQNYGP-UHFFFAOYSA-N
XLogP0.02
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one?
The IUPAC name of 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one (CID 67915386) is 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one.
What is the SMILES notation for 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one?
The canonical SMILES for 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one is O=C1N=c2cc3c(nc2O1)=CC=C3.
What is the InChIKey of 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one?
The InChIKey is UCVJWWHRJQNYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O2/c12-9-11-7-4-5-2-1-3-6(5)10-8(7)13-9/h1-4H.
What are the key properties of 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one?
4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one has a molecular weight of 172.14 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-2,6-diazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8,10-pentaen-5-one is sourced from PubChem (CID 67915386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).