2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C10H7ClN2O2 — CID 67273101

IUPAC2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1OCCn2c(Cl)nc3cccc1c32
InChIInChI=1S/C10H7ClN2O2/c11-10-12-7-3-1-2-6-8(7)13(10)4-5-15-9(6)14/h1-3H,4-5H2
InChIKeyXKDLTQWYUCIIHT-UHFFFAOYSA-N
MW222.63 g/mol
LogP1.86
Rot. Bonds

About 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 67273101) has the molecular formula C10H7ClN2O2 and a molecular weight of 222.63 g/mol. Its IUPAC name is 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID67273101
Molecular FormulaC10H7ClN2O2
Molecular Weight222.63 g/mol
Exact Mass222.02
IUPAC Name2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1OCCn2c(Cl)nc3cccc1c32
InChIInChI=1S/C10H7ClN2O2/c11-10-12-7-3-1-2-6-8(7)13(10)4-5-15-9(6)14/h1-3H,4-5H2
InChIKeyXKDLTQWYUCIIHT-UHFFFAOYSA-N
XLogP1.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 67273101) is 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1OCCn2c(Cl)nc3cccc1c32.
What is the InChIKey of 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is XKDLTQWYUCIIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2/c11-10-12-7-3-1-2-6-8(7)13(10)4-5-15-9(6)14/h1-3H,4-5H2.
What are the key properties of 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 222.63 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 67273101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).