3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal

C13H15BrO — CID 117421033

IUPAC3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal
SMILESCC(CC=O)c1cc(Br)c2c(c1)CCC2
InChIInChI=1S/C13H15BrO/c1-9(5-6-15)11-7-10-3-2-4-12(10)13(14)8-11/h6-9H,2-5H2,1H3
InChIKeyBATVQWCUOFQSLI-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.63
Rot. Bonds3

About 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal

3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal (PubChem CID 117421033) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal.

Molecular Properties

Compound Name3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal
PubChem CID117421033
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Name3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal
SMILESCC(CC=O)c1cc(Br)c2c(c1)CCC2
InChIInChI=1S/C13H15BrO/c1-9(5-6-15)11-7-10-3-2-4-12(10)13(14)8-11/h6-9H,2-5H2,1H3
InChIKeyBATVQWCUOFQSLI-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.63
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

1-(7-bromo-2,3-dihydro-1H-inden-5-yl)ethanol
CID 84702409
1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 84708520
2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117454978
3-(3-bromo-4-chloro-5-fluorophenyl)butanal
CID 117448552
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
2-amino-2-(7-bromo-2,3-dihydro-1H-inden-5-yl)acetic acid
CID 84712529
1-(7-bromo-2,3-dihydro-1H-inden-5-yl)propan-2-amine
CID 117388146
3-(3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal
CID 117336735
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(7-bromo-2,3-dihydro-1H-inden-5-yl)-3-cyclopropylpropanoic acid
CID 117493974
3-(3-amino-4-bromophenyl)butanal
CID 117107539

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal?
The IUPAC name of 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal (CID 117421033) is 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal.
What is the SMILES notation for 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal?
The canonical SMILES for 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal is CC(CC=O)c1cc(Br)c2c(c1)CCC2.
What is the InChIKey of 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal?
The InChIKey is BATVQWCUOFQSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO/c1-9(5-6-15)11-7-10-3-2-4-12(10)13(14)8-11/h6-9H,2-5H2,1H3.
What are the key properties of 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal?
3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal has a molecular weight of 267.17 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2,3-dihydro-1H-inden-5-yl)butanal is sourced from PubChem (CID 117421033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).