9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol

C14H15ClN2O — CID 134411379

IUPAC9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol
SMILESCC1(C2CCC2)C(O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C14H15ClN2O/c1-14(9-3-2-4-9)13(18)11-6-10(15)5-8-7-16-17(14)12(8)11/h5-7,9,13,18H,2-4H2,1H3
InChIKeyLYLKSKBKAMAGMD-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.25
Rot. Bonds1

About 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol

9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol (PubChem CID 134411379) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol.

Molecular Properties

Compound Name9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol
PubChem CID134411379
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol
SMILESCC1(C2CCC2)C(O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C14H15ClN2O/c1-14(9-3-2-4-9)13(18)11-6-10(15)5-8-7-16-17(14)12(8)11/h5-7,9,13,18H,2-4H2,1H3
InChIKeyLYLKSKBKAMAGMD-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol?
The IUPAC name of 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol (CID 134411379) is 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol.
What is the SMILES notation for 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol?
The canonical SMILES for 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol is CC1(C2CCC2)C(O)c2cc(Cl)cc3cnn1c23.
What is the InChIKey of 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol?
The InChIKey is LYLKSKBKAMAGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-14(9-3-2-4-9)13(18)11-6-10(15)5-8-7-16-17(14)12(8)11/h5-7,9,13,18H,2-4H2,1H3.
What are the key properties of 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol?
9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol has a molecular weight of 262.74 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol is sourced from PubChem (CID 134411379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).