12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one

C10H10ClN3O — CID 168866685

IUPAC12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one
SMILESO=c1nc(Cl)cc2n1CC1C3CC3CN21
InChIInChI=1S/C10H10ClN3O/c11-8-2-9-13-3-5-1-6(5)7(13)4-14(9)10(15)12-8/h2,5-7H,1,3-4H2
InChIKeyQNHYHGDMIQRLNI-UHFFFAOYSA-N
MW223.66 g/mol
LogP0.74
Rot. Bonds

About 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one

12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one (PubChem CID 168866685) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one.

Molecular Properties

Compound Name12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one
PubChem CID168866685
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one
SMILESO=c1nc(Cl)cc2n1CC1C3CC3CN21
InChIInChI=1S/C10H10ClN3O/c11-8-2-9-13-3-5-1-6(5)7(13)4-14(9)10(15)12-8/h2,5-7H,1,3-4H2
InChIKeyQNHYHGDMIQRLNI-UHFFFAOYSA-N
XLogP0.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one?
The IUPAC name of 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one (CID 168866685) is 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one.
What is the SMILES notation for 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one?
The canonical SMILES for 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one is O=c1nc(Cl)cc2n1CC1C3CC3CN21.
What is the InChIKey of 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one?
The InChIKey is QNHYHGDMIQRLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c11-8-2-9-13-3-5-1-6(5)7(13)4-14(9)10(15)12-8/h2,5-7H,1,3-4H2.
What are the key properties of 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one?
12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one has a molecular weight of 223.66 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-2,9,11-triazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),11-dien-10-one is sourced from PubChem (CID 168866685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).