9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate

C15H15NO — CID 143539677

IUPAC9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate
SMILESCC1=c2ccccc2=NC23CC2C=CC=C13.O
InChIInChI=1S/C15H13N.H2O/c1-10-12-6-2-3-8-14(12)16-15-9-11(15)5-4-7-13(10)15;/h2-8,11H,9H2,1H3;1H2
InChIKeyNYCQDSQAWKZZSN-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.92
Rot. Bonds

About 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate

9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate (PubChem CID 143539677) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate.

Molecular Properties

Compound Name9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate
PubChem CID143539677
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate
SMILESCC1=c2ccccc2=NC23CC2C=CC=C13.O
InChIInChI=1S/C15H13N.H2O/c1-10-12-6-2-3-8-14(12)16-15-9-11(15)5-4-7-13(10)15;/h2-8,11H,9H2,1H3;1H2
InChIKeyNYCQDSQAWKZZSN-UHFFFAOYSA-N
XLogP0.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate with MolForge

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Related Compounds

9-Methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene
CID 143539678

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate?
The IUPAC name of 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate (CID 143539677) is 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate.
What is the SMILES notation for 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate?
The canonical SMILES for 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate is CC1=c2ccccc2=NC23CC2C=CC=C13.O.
What is the InChIKey of 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate?
The InChIKey is NYCQDSQAWKZZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N.H2O/c1-10-12-6-2-3-8-14(12)16-15-9-11(15)5-4-7-13(10)15;/h2-8,11H,9H2,1H3;1H2.
What are the key properties of 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate?
9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate has a molecular weight of 225.29 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-azatetracyclo[8.5.0.01,14.03,8]pentadeca-2,4,6,8,10,12-hexaene;hydrate is sourced from PubChem (CID 143539677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).