3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene

C14H19Br — CID 163976544

IUPAC3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene
SMILESBrC1CC=C2CCC3C=CCCC3C2C1
InChIInChI=1S/C14H19Br/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1,3,7,10,12-14H,2,4-6,8-9H2
InChIKeySUQIYPZCQIGGAV-UHFFFAOYSA-N
MW267.21 g/mol
LogP4.46
Rot. Bonds

About 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene

3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene (PubChem CID 163976544) has the molecular formula C14H19Br and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene.

Molecular Properties

Compound Name3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene
PubChem CID163976544
Molecular FormulaC14H19Br
Molecular Weight267.21 g/mol
Exact Mass266.07
IUPAC Name3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene
SMILESBrC1CC=C2CCC3C=CCCC3C2C1
InChIInChI=1S/C14H19Br/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1,3,7,10,12-14H,2,4-6,8-9H2
InChIKeySUQIYPZCQIGGAV-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1,4,4a,7,8,8a-hexahydronaphthalen-1-amine
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(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodeca-3,9-diene
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CID 98551912
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CID 147366284
(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene?
The IUPAC name of 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene (CID 163976544) is 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene.
What is the SMILES notation for 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene?
The canonical SMILES for 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene is BrC1CC=C2CCC3C=CCCC3C2C1.
What is the InChIKey of 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene?
The InChIKey is SUQIYPZCQIGGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1,3,7,10,12-14H,2,4-6,8-9H2.
What are the key properties of 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene?
3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene has a molecular weight of 267.21 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3,4,4a,4b,5,6,8a,9,10-decahydrophenanthrene is sourced from PubChem (CID 163976544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).