3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one

C9H6N2O3 — CID 639377

IUPAC3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
SMILESO=C1COc2cccc3onc(c23)N1
InChIInChI=1S/C9H6N2O3/c12-7-4-13-5-2-1-3-6-8(5)9(10-7)11-14-6/h1-3H,4H2,(H,10,11,12)
InChIKeyZCSFFCAARZWVOS-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.16
Rot. Bonds

About 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one

3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one (PubChem CID 639377) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one.

Molecular Properties

Compound Name3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
PubChem CID639377
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
SMILESO=C1COc2cccc3onc(c23)N1
InChIInChI=1S/C9H6N2O3/c12-7-4-13-5-2-1-3-6-8(5)9(10-7)11-14-6/h1-3H,4H2,(H,10,11,12)
InChIKeyZCSFFCAARZWVOS-UHFFFAOYSA-N
XLogP1.16
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one with MolForge

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Related Compounds

5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
CID 14836198
3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117404208
4H-1,4-benzoxazin-3-one;naphthalene
CID 165122765
6-(2-fluorophenyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 117001046
15-oxa-9,18-diazatetracyclo[8.8.1.02,8.014,19]nonadeca-1,8,10(19),11,13-pentaen-17-one
CID 54523545
7-sulfanyl-4H-[1,4]oxazino[3,2-b]quinolin-3-one
CID 155176000
N,3-dioxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide
CID 143404652
6-ethenyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 118798842
3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
CID 118380684
7-pentan-3-yl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 126576056
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731

Frequently Asked Questions

What is the IUPAC name of 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The IUPAC name of 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one (CID 639377) is 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one.
What is the SMILES notation for 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The canonical SMILES for 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one is O=C1COc2cccc3onc(c23)N1.
What is the InChIKey of 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The InChIKey is ZCSFFCAARZWVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-7-4-13-5-2-1-3-6-8(5)9(10-7)11-14-6/h1-3H,4H2,(H,10,11,12).
What are the key properties of 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one has a molecular weight of 190.16 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one is sourced from PubChem (CID 639377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).