1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde

C12H14BrNO — CID 174885329

IUPAC1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde
SMILESCC1(C)CNC(Br)(C=O)c2ccccc21
InChIInChI=1S/C12H14BrNO/c1-11(2)7-14-12(13,8-15)10-6-4-3-5-9(10)11/h3-6,8,14H,7H2,1-2H3
InChIKeyLIHACDZLHHMJRC-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.31
Rot. Bonds1

About 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde

1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde (PubChem CID 174885329) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde
PubChem CID174885329
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde
SMILESCC1(C)CNC(Br)(C=O)c2ccccc21
InChIInChI=1S/C12H14BrNO/c1-11(2)7-14-12(13,8-15)10-6-4-3-5-9(10)11/h3-6,8,14H,7H2,1-2H3
InChIKeyLIHACDZLHHMJRC-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 174709003
benzene;1,1,4,4-tetramethyl-2,3-dihydronaphthalene
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1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]
CID 621575
8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
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1,9-dimethylfluorene-9-carbaldehyde
CID 173198715
(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
CID 96722457
2-(1-methylcyclopropyl)benzaldehyde
CID 118117463
1,3,3-trimethyl-2H-inden-1-ol
CID 121006931
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,3-trimethyl-2H-indene
CID 144746927
1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
CID 82026848
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde?
The IUPAC name of 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde (CID 174885329) is 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde.
What is the SMILES notation for 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde?
The canonical SMILES for 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde is CC1(C)CNC(Br)(C=O)c2ccccc21.
What is the InChIKey of 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde?
The InChIKey is LIHACDZLHHMJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-11(2)7-14-12(13,8-15)10-6-4-3-5-9(10)11/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde?
1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde has a molecular weight of 268.15 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde is sourced from PubChem (CID 174885329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).