2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C13H13NO — CID 131864653

IUPAC2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESCc1cc2cccc3c2n1CCCC3=O
InChIInChI=1S/C13H13NO/c1-9-8-10-4-2-5-11-12(15)6-3-7-14(9)13(10)11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyUNQLDZCLFYUCKI-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.93
Rot. Bonds

About 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 131864653) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID131864653
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESCc1cc2cccc3c2n1CCCC3=O
InChIInChI=1S/C13H13NO/c1-9-8-10-4-2-5-11-12(15)6-3-7-14(9)13(10)11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyUNQLDZCLFYUCKI-UHFFFAOYSA-N
XLogP2.93
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxamide
CID 139776876
2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 58890844
4-propan-2-yl-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
CID 158802884
3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline
CID 116983332
9-fluoro-1-methyl-3,4-dihydro-2H-1-benzazepin-5-one
CID 82402127
(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)methanol
CID 116983338
2-methyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
CID 13222187
1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336772
2-(2-methylphenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125450643
2-(3-chlorophenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one
CID 10308283
1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;(10Z)-10-hydroxyimino-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione;methane
CID 172922905
2,2-dimethyl-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)propan-1-amine
CID 116983316

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 131864653) is 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is Cc1cc2cccc3c2n1CCCC3=O.
What is the InChIKey of 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is UNQLDZCLFYUCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-8-10-4-2-5-11-12(15)6-3-7-14(9)13(10)11/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 199.25 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 131864653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).