(2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde

C15H15BrO — CID 101493566

IUPAC(2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde
SMILESO=C[C@]1(Br)CC=C2c3ccccc3CC[C@@H]2C1
InChIInChI=1S/C15H15BrO/c16-15(10-17)8-7-14-12(9-15)6-5-11-3-1-2-4-13(11)14/h1-4,7,10,12H,5-6,8-9H2/t12-,15+/m1/s1
InChIKeyXSJFRJJGBIKSTP-DOMZBBRYSA-N
MW291.19 g/mol
LogP3.76
Rot. Bonds1

About (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde

(2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde (PubChem CID 101493566) has the molecular formula C15H15BrO and a molecular weight of 291.19 g/mol. Its IUPAC name is (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde.

Molecular Properties

Compound Name(2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde
PubChem CID101493566
Molecular FormulaC15H15BrO
Molecular Weight291.19 g/mol
Exact Mass290.03
IUPAC Name(2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde
SMILESO=C[C@]1(Br)CC=C2c3ccccc3CC[C@@H]2C1
InChIInChI=1S/C15H15BrO/c16-15(10-17)8-7-14-12(9-15)6-5-11-3-1-2-4-13(11)14/h1-4,7,10,12H,5-6,8-9H2/t12-,15+/m1/s1
InChIKeyXSJFRJJGBIKSTP-DOMZBBRYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
(8R,13R,14R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59912598
2,3,3a,4-tetrahydrocyclopenta[a]indene
CID 15439194
ethane;(8R,13R,14R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91490336
ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91128042
1,2,9,9a-tetrahydrofluoren-3-one
CID 12514901
3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium
CID 23413577
2-(2-oxocyclobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 13419689
1-methyl-3,3a,4,5-tetrahydrocyclopenta[a]naphthalen-2-one
CID 13128872
methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
CID 102398113
1,1-dibromo-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene
CID 12621746
2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 18926661

Frequently Asked Questions

What is the IUPAC name of (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde?
The IUPAC name of (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde (CID 101493566) is (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde.
What is the SMILES notation for (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde?
The canonical SMILES for (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde is O=C[C@]1(Br)CC=C2c3ccccc3CC[C@@H]2C1.
What is the InChIKey of (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde?
The InChIKey is XSJFRJJGBIKSTP-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H15BrO/c16-15(10-17)8-7-14-12(9-15)6-5-11-3-1-2-4-13(11)14/h1-4,7,10,12H,5-6,8-9H2/t12-,15+/m1/s1.
What are the key properties of (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde?
(2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde has a molecular weight of 291.19 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10aR)-2-bromo-3,9,10,10a-tetrahydro-1H-phenanthrene-2-carbaldehyde is sourced from PubChem (CID 101493566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).