11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one

C11H14N4O — CID 145012352

IUPAC11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one
SMILESC=C1C2Cc3nc[nH]c3CN2C(=O)N1CC
InChIInChI=1S/C11H14N4O/c1-3-14-7(2)10-4-8-9(13-6-12-8)5-15(10)11(14)16/h6,10H,2-5H2,1H3,(H,12,13)
InChIKeyMLTOONCLAFTRGY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.11
Rot. Bonds1

About 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one

11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one (PubChem CID 145012352) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one.

Molecular Properties

Compound Name11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one
PubChem CID145012352
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one
SMILESC=C1C2Cc3nc[nH]c3CN2C(=O)N1CC
InChIInChI=1S/C11H14N4O/c1-3-14-7(2)10-4-8-9(13-6-12-8)5-15(10)11(14)16/h6,10H,2-5H2,1H3,(H,12,13)
InChIKeyMLTOONCLAFTRGY-UHFFFAOYSA-N
XLogP1.11
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one?
The IUPAC name of 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one (CID 145012352) is 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one.
What is the SMILES notation for 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one?
The canonical SMILES for 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one is C=C1C2Cc3nc[nH]c3CN2C(=O)N1CC.
What is the InChIKey of 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one?
The InChIKey is MLTOONCLAFTRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-3-14-7(2)10-4-8-9(13-6-12-8)5-15(10)11(14)16/h6,10H,2-5H2,1H3,(H,12,13).
What are the key properties of 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one?
11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one has a molecular weight of 218.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one is sourced from PubChem (CID 145012352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).