7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde

C12H11BrO — CID 115057503

IUPAC7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCC1=C(C=O)CCc2ccc(Br)cc21
InChIInChI=1S/C12H11BrO/c1-8-10(7-14)3-2-9-4-5-11(13)6-12(8)9/h4-7H,2-3H2,1H3
InChIKeyRAFJDFNDAFPTCT-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.37
Rot. Bonds1

About 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde

7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde (PubChem CID 115057503) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
PubChem CID115057503
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCC1=C(C=O)CCc2ccc(Br)cc21
InChIInChI=1S/C12H11BrO/c1-8-10(7-14)3-2-9-4-5-11(13)6-12(8)9/h4-7H,2-3H2,1H3
InChIKeyRAFJDFNDAFPTCT-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The IUPAC name of 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde (CID 115057503) is 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde.
What is the SMILES notation for 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The canonical SMILES for 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde is CC1=C(C=O)CCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The InChIKey is RAFJDFNDAFPTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c1-8-10(7-14)3-2-9-4-5-11(13)6-12(8)9/h4-7H,2-3H2,1H3.
What are the key properties of 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde has a molecular weight of 251.12 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 115057503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).