12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one

C9H7ClN4O — CID 156540165

IUPAC12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one
SMILESO=C1NCCc2[nH]c3nnc(Cl)cc3c21
InChIInChI=1S/C9H7ClN4O/c10-6-3-4-7-5(1-2-11-9(7)15)12-8(4)14-13-6/h3H,1-2H2,(H,11,15)(H,12,14)
InChIKeyZWVCWKQPVJPCSA-UHFFFAOYSA-N
MW222.63 g/mol
LogP0.90
Rot. Bonds

About 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one

12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one (PubChem CID 156540165) has the molecular formula C9H7ClN4O and a molecular weight of 222.63 g/mol. Its IUPAC name is 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one.

Molecular Properties

Compound Name12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one
PubChem CID156540165
Molecular FormulaC9H7ClN4O
Molecular Weight222.63 g/mol
Exact Mass222.03
IUPAC Name12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one
SMILESO=C1NCCc2[nH]c3nnc(Cl)cc3c21
InChIInChI=1S/C9H7ClN4O/c10-6-3-4-7-5(1-2-11-9(7)15)12-8(4)14-13-6/h3H,1-2H2,(H,11,15)(H,12,14)
InChIKeyZWVCWKQPVJPCSA-UHFFFAOYSA-N
XLogP0.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one?
The IUPAC name of 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one (CID 156540165) is 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one.
What is the SMILES notation for 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one?
The canonical SMILES for 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one is O=C1NCCc2[nH]c3nnc(Cl)cc3c21.
What is the InChIKey of 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one?
The InChIKey is ZWVCWKQPVJPCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c10-6-3-4-7-5(1-2-11-9(7)15)12-8(4)14-13-6/h3H,1-2H2,(H,11,15)(H,12,14).
What are the key properties of 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one?
12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one has a molecular weight of 222.63 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one is sourced from PubChem (CID 156540165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).