11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C12H16ClN3O — CID 170082055

IUPAC11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCCC12CCC(C)N1c1cc(Cl)nc(=O)n1C2
InChIInChI=1S/C12H16ClN3O/c1-3-12-5-4-8(2)16(12)10-6-9(13)14-11(17)15(10)7-12/h6,8H,3-5,7H2,1-2H3
InChIKeyMWOYMZQGONHCIV-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.05
Rot. Bonds1

About 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 170082055) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID170082055
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCCC12CCC(C)N1c1cc(Cl)nc(=O)n1C2
InChIInChI=1S/C12H16ClN3O/c1-3-12-5-4-8(2)16(12)10-6-9(13)14-11(17)15(10)7-12/h6,8H,3-5,7H2,1-2H3
InChIKeyMWOYMZQGONHCIV-UHFFFAOYSA-N
XLogP2.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 170082055) is 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is CCC12CCC(C)N1c1cc(Cl)nc(=O)n1C2.
What is the InChIKey of 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is MWOYMZQGONHCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-3-12-5-4-8(2)16(12)10-6-9(13)14-11(17)15(10)7-12/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 253.73 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-6-ethyl-3-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 170082055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).