2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane

C12H17BrO3 — CID 87393871

IUPAC2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane
SMILESCOC(C)OC.O=CCc1ccccc1Br
InChIInChI=1S/C8H7BrO.C4H10O2/c9-8-4-2-1-3-7(8)5-6-10;1-4(5-2)6-3/h1-4,6H,5H2;4H,1-3H3
InChIKeyUUTBAGDIVVIANT-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.82
Rot. Bonds4

About 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane

2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane (PubChem CID 87393871) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane.

Molecular Properties

Compound Name2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane
PubChem CID87393871
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane
SMILESCOC(C)OC.O=CCc1ccccc1Br
InChIInChI=1S/C8H7BrO.C4H10O2/c9-8-4-2-1-3-7(8)5-6-10;1-4(5-2)6-3/h1-4,6H,5H2;4H,1-3H3
InChIKeyUUTBAGDIVVIANT-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
1-bromo-2-(2,2-dimethoxyethyl)benzene
CID 11032130
methyl (Z)-5-(2-bromophenyl)pent-3-enoate
CID 117267944
1-bromo-2-(3-methylbutyl)benzene;formic acid
CID 174908474
2-[2-(2-bromophenyl)ethyl]-3-methylbutanal
CID 102391530
methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
CID 79392282
1,1-dimethoxyethane;2-phenylpropanal
CID 87274023
[1-(2-bromophenyl)-3-methoxybutan-2-yl]hydrazine
CID 105247124
1-(2-bromophenyl)-2-methylpentan-3-one
CID 10967063
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
1-bromo-2-(2-methoxyethyl)benzene
CID 5151997

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane?
The IUPAC name of 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane (CID 87393871) is 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane.
What is the SMILES notation for 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane?
The canonical SMILES for 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane is COC(C)OC.O=CCc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane?
The InChIKey is UUTBAGDIVVIANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO.C4H10O2/c9-8-4-2-1-3-7(8)5-6-10;1-4(5-2)6-3/h1-4,6H,5H2;4H,1-3H3.
What are the key properties of 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane?
2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane has a molecular weight of 289.17 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane is sourced from PubChem (CID 87393871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).