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

C15H19BrO2 — CID 117496049

IUPAC3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal
SMILESCOc1c(Br)cc2c(c1CCC=O)CCCCC2
InChIInChI=1S/C15H19BrO2/c1-18-15-13(8-5-9-17)12-7-4-2-3-6-11(12)10-14(15)16/h9-10H,2-8H2,1H3
InChIKeyPZVNIWMDGULQKH-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.86
Rot. Bonds4

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

3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal (PubChem CID 117496049) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal.

Molecular Properties

Compound Name3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal
PubChem CID117496049
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal
SMILESCOc1c(Br)cc2c(c1CCC=O)CCCCC2
InChIInChI=1S/C15H19BrO2/c1-18-15-13(8-5-9-17)12-7-4-2-3-6-11(12)10-14(15)16/h9-10H,2-8H2,1H3
InChIKeyPZVNIWMDGULQKH-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

3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal
CID 117496048
3-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117498092
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanal
CID 117374005
3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid
CID 117454477
7-bromo-5-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-6-(2-methylbutan-2-yloxy)-1,2,3,4-tetrahydronaphthalene
CID 134417176
4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 84712946
3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
CID 117439561
O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine
CID 117499820
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal?
The IUPAC name of 3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal (CID 117496049) is 3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal.
What is the SMILES notation for 3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal?
The canonical SMILES for 3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal is COc1c(Br)cc2c(c1CCC=O)CCCCC2.
What is the InChIKey of 3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal?
The InChIKey is PZVNIWMDGULQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-18-15-13(8-5-9-17)12-7-4-2-3-6-11(12)10-14(15)16/h9-10H,2-8H2,1H3.
What are the key properties of 3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal?
3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-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-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal is sourced from PubChem (CID 117496049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).