3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal

C15H19BrO2 — CID 117496048

IUPAC3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal
SMILESCOc1c(CCC=O)cc2c(c1Br)CCCCC2
InChIInChI=1S/C15H19BrO2/c1-18-15-12(7-5-9-17)10-11-6-3-2-4-8-13(11)14(15)16/h9-10H,2-8H2,1H3
InChIKeyUIDBDHHLDWSMQU-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.86
Rot. Bonds4

About 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal

3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal (PubChem CID 117496048) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal.

Molecular Properties

Compound Name3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal
PubChem CID117496048
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal
SMILESCOc1c(CCC=O)cc2c(c1Br)CCCCC2
InChIInChI=1S/C15H19BrO2/c1-18-15-12(7-5-9-17)10-11-6-3-2-4-8-13(11)14(15)16/h9-10H,2-8H2,1H3
InChIKeyUIDBDHHLDWSMQU-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine
CID 117499820
3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal
CID 117496049
1-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 117454974
2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-methylethanamine
CID 117457103
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanal
CID 117374005
4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 84712946
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
3-(4-bromo-3,5-difluoro-2-methoxyphenyl)propanal
CID 117447255
2-[(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine
CID 117495196
3-(5-fluoro-2-methoxy-3-methylphenyl)propanal
CID 117286131
1-(4-bromo-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 84715361
3-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propanal
CID 117311204

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal?
The IUPAC name of 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal (CID 117496048) is 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal.
What is the SMILES notation for 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal?
The canonical SMILES for 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal is COc1c(CCC=O)cc2c(c1Br)CCCCC2.
What is the InChIKey of 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal?
The InChIKey is UIDBDHHLDWSMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-18-15-12(7-5-9-17)10-11-6-3-2-4-8-13(11)14(15)16/h9-10H,2-8H2,1H3.
What are the key properties of 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal?
3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal has a molecular weight of 311.22 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal is sourced from PubChem (CID 117496048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).