1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone

C8H6N6O4 — CID 536728

IUPAC1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone
SMILESCC(=O)N1c2nonc2N(C(C)=O)c2nonc21
InChIInChI=1S/C8H6N6O4/c1-3(15)13-5-7(11-17-9-5)14(4(2)16)8-6(13)10-18-12-8/h1-2H3
InChIKeyOUVAFDIDLQSQDU-UHFFFAOYSA-N
MW250.17 g/mol
LogP0.14
Rot. Bonds

About 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone

1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone (PubChem CID 536728) has the molecular formula C8H6N6O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone
PubChem CID536728
Molecular FormulaC8H6N6O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone
SMILESCC(=O)N1c2nonc2N(C(C)=O)c2nonc21
InChIInChI=1S/C8H6N6O4/c1-3(15)13-5-7(11-17-9-5)14(4(2)16)8-6(13)10-18-12-8/h1-2H3
InChIKeyOUVAFDIDLQSQDU-UHFFFAOYSA-N
XLogP0.14
TPSA118.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone?
The IUPAC name of 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone (CID 536728) is 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone.
What is the SMILES notation for 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone?
The canonical SMILES for 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone is CC(=O)N1c2nonc2N(C(C)=O)c2nonc21.
What is the InChIKey of 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone?
The InChIKey is OUVAFDIDLQSQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O4/c1-3(15)13-5-7(11-17-9-5)14(4(2)16)8-6(13)10-18-12-8/h1-2H3.
What are the key properties of 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone?
1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone has a molecular weight of 250.17 g/mol, XLogP of 0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-acetyl-5,11-dioxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-2-yl)ethanone is sourced from PubChem (CID 536728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).