(2-bromocyclohexyl)benzene;propanal

C15H21BrO — CID 174523163

IUPAC(2-bromocyclohexyl)benzene;propanal
SMILESBrC1CCCCC1c1ccccc1.CCC=O
InChIInChI=1S/C12H15Br.C3H6O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-4/h1-3,6-7,11-12H,4-5,8-9H2;3H,2H2,1H3
InChIKeyCCFRUSNMIOVPFL-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.70
Rot. Bonds2

About (2-bromocyclohexyl)benzene;propanal

(2-bromocyclohexyl)benzene;propanal (PubChem CID 174523163) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is (2-bromocyclohexyl)benzene;propanal.

Molecular Properties

Compound Name(2-bromocyclohexyl)benzene;propanal
PubChem CID174523163
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name(2-bromocyclohexyl)benzene;propanal
SMILESBrC1CCCCC1c1ccccc1.CCC=O
InChIInChI=1S/C12H15Br.C3H6O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-4/h1-3,6-7,11-12H,4-5,8-9H2;3H,2H2,1H3
InChIKeyCCFRUSNMIOVPFL-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.70
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'}

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Related Compounds

1-bromo-2-phenylcycloheptane
CID 63510810
diphenylmethanone;2-phenylcyclohexan-1-ol;propanal
CID 175312849
(2-phenylcyclohexyl) formate
CID 87286934
1-(2-phenylcyclohexyl)propan-1-ol
CID 105403860
2-ethyl-N-(2-phenylcyclohexyl)cyclohexan-1-amine
CID 43784317
carbon dioxide;[(1S,2S)-2-methylcyclohexyl]benzene
CID 123742009
2-(2-bromocycloheptyl)naphthalene
CID 55196903
2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide
CID 91549190
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
2-phenyl-N-propylcyclohexan-1-amine
CID 43755016
2-phenylcycloheptane-1-carbaldehyde;prop-2-enal
CID 87968076
(2-methylcyclopentyl)benzene
CID 12600454

Frequently Asked Questions

What is the IUPAC name of (2-bromocyclohexyl)benzene;propanal?
The IUPAC name of (2-bromocyclohexyl)benzene;propanal (CID 174523163) is (2-bromocyclohexyl)benzene;propanal.
What is the SMILES notation for (2-bromocyclohexyl)benzene;propanal?
The canonical SMILES for (2-bromocyclohexyl)benzene;propanal is BrC1CCCCC1c1ccccc1.CCC=O.
What is the InChIKey of (2-bromocyclohexyl)benzene;propanal?
The InChIKey is CCFRUSNMIOVPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br.C3H6O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-4/h1-3,6-7,11-12H,4-5,8-9H2;3H,2H2,1H3.
What are the key properties of (2-bromocyclohexyl)benzene;propanal?
(2-bromocyclohexyl)benzene;propanal has a molecular weight of 297.24 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromocyclohexyl)benzene;propanal is sourced from PubChem (CID 174523163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).