10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile

C15H16BrN — CID 169336629

IUPAC10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile
SMILESN#Cc1c(Br)c2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C15H16BrN/c16-15-13-8-4-3-6-11(13)10-5-1-2-7-12(10)14(15)9-17/h1-8H2
InChIKeyLBGHTQNHCHNJKG-UHFFFAOYSA-N
MW290.20 g/mol
LogP4.08
Rot. Bonds

About 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile

10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile (PubChem CID 169336629) has the molecular formula C15H16BrN and a molecular weight of 290.20 g/mol. Its IUPAC name is 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile.

Molecular Properties

Compound Name10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile
PubChem CID169336629
Molecular FormulaC15H16BrN
Molecular Weight290.20 g/mol
Exact Mass289.05
IUPAC Name10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile
SMILESN#Cc1c(Br)c2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C15H16BrN/c16-15-13-8-4-3-6-11(13)10-5-1-2-7-12(10)14(15)9-17/h1-8H2
InChIKeyLBGHTQNHCHNJKG-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
CID 22157187
3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 117383063
1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 71501817
1-oxo-3-sulfanyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 83668138
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile
CID 6424413
4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117419069
1,4-dibromo-5,6,7,8-tetrahydrophthalazine
CID 155592786
2-bromo-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 21255187
2-fluoro-4-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 175452191
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 90137675

Frequently Asked Questions

What is the IUPAC name of 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile?
The IUPAC name of 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile (CID 169336629) is 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile.
What is the SMILES notation for 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile?
The canonical SMILES for 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile is N#Cc1c(Br)c2c(c3c1CCCC3)CCCC2.
What is the InChIKey of 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile?
The InChIKey is LBGHTQNHCHNJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN/c16-15-13-8-4-3-6-11(13)10-5-1-2-7-12(10)14(15)9-17/h1-8H2.
What are the key properties of 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile?
10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile has a molecular weight of 290.20 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile is sourced from PubChem (CID 169336629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).