2-(3-bromophenyl)butanal

C10H11BrO — CID 83839920

IUPAC2-(3-bromophenyl)butanal
SMILESCCC(C=O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrO/c1-2-8(7-12)9-4-3-5-10(11)6-9/h3-8H,2H2,1H3
InChIKeyUKYWDQPCQWBIOT-UHFFFAOYSA-N
MW227.10 g/mol
LogP3.14
Rot. Bonds3

About 2-(3-bromophenyl)butanal

2-(3-bromophenyl)butanal (PubChem CID 83839920) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 2-(3-bromophenyl)butanal.

Molecular Properties

Compound Name2-(3-bromophenyl)butanal
PubChem CID83839920
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name2-(3-bromophenyl)butanal
SMILESCCC(C=O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrO/c1-2-8(7-12)9-4-3-5-10(11)6-9/h3-8H,2H2,1H3
InChIKeyUKYWDQPCQWBIOT-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-4-methylpentanal
CID 83844088
2-(3-bromophenyl)-2-methoxyacetaldehyde
CID 83840143
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135
2-(3-bromophenyl)-2-[ethyl(formyl)amino]acetic acid
CID 63688329
2-(4-bromo-2-fluorophenyl)butanal
CID 130820553
1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid
CID 88841078
2-(3-bromophenyl)pentan-3-ol
CID 79298699
1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine
CID 55018251
1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene
CID 88966479
2-(3-bromophenyl)-N-propylbutan-1-amine
CID 79443196
4-[bromo-(3-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319224
N-[1-(3-bromophenyl)propyl]butan-2-amine
CID 43756359

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)butanal?
The IUPAC name of 2-(3-bromophenyl)butanal (CID 83839920) is 2-(3-bromophenyl)butanal.
What is the SMILES notation for 2-(3-bromophenyl)butanal?
The canonical SMILES for 2-(3-bromophenyl)butanal is CCC(C=O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)butanal?
The InChIKey is UKYWDQPCQWBIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c1-2-8(7-12)9-4-3-5-10(11)6-9/h3-8H,2H2,1H3.
What are the key properties of 2-(3-bromophenyl)butanal?
2-(3-bromophenyl)butanal has a molecular weight of 227.10 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)butanal is sourced from PubChem (CID 83839920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).