3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile

C13H9BrClN3O — CID 171476336

IUPAC3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1-c1c(Br)cnn1CCCO2
InChIInChI=1S/C13H9BrClN3O/c14-10-7-17-18-2-1-3-19-11-5-9(15)4-8(6-16)12(11)13(10)18/h4-5,7H,1-3H2
InChIKeyNPDQSFNLJKTWFA-UHFFFAOYSA-N
MW338.59 g/mol
LogP3.62
Rot. Bonds

About 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile

3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile (PubChem CID 171476336) has the molecular formula C13H9BrClN3O and a molecular weight of 338.59 g/mol. Its IUPAC name is 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile.

Molecular Properties

Compound Name3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile
PubChem CID171476336
Molecular FormulaC13H9BrClN3O
Molecular Weight338.59 g/mol
Exact Mass336.96
IUPAC Name3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1-c1c(Br)cnn1CCCO2
InChIInChI=1S/C13H9BrClN3O/c14-10-7-17-18-2-1-3-19-11-5-9(15)4-8(6-16)12(11)13(10)18/h4-5,7H,1-3H2
InChIKeyNPDQSFNLJKTWFA-UHFFFAOYSA-N
XLogP3.62
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile?
The IUPAC name of 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile (CID 171476336) is 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile.
What is the SMILES notation for 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile?
The canonical SMILES for 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile is N#Cc1cc(Cl)cc2c1-c1c(Br)cnn1CCCO2.
What is the InChIKey of 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile?
The InChIKey is NPDQSFNLJKTWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O/c14-10-7-17-18-2-1-3-19-11-5-9(15)4-8(6-16)12(11)13(10)18/h4-5,7H,1-3H2.
What are the key properties of 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile?
3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile has a molecular weight of 338.59 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-13-chloro-10-oxa-5,6-diazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaene-15-carbonitrile is sourced from PubChem (CID 171476336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).