7-bromo-4,4-dimethyl-3H-isoquinoline

C11H12BrN — CID 22626860

IUPAC7-bromo-4,4-dimethyl-3H-isoquinoline
SMILESCC1(C)CN=Cc2cc(Br)ccc21
InChIInChI=1S/C11H12BrN/c1-11(2)7-13-6-8-5-9(12)3-4-10(8)11/h3-6H,7H2,1-2H3
InChIKeyDNPLPYRHHOYMSC-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.16
Rot. Bonds

About 7-bromo-4,4-dimethyl-3H-isoquinoline

7-bromo-4,4-dimethyl-3H-isoquinoline (PubChem CID 22626860) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 7-bromo-4,4-dimethyl-3H-isoquinoline.

Molecular Properties

Compound Name7-bromo-4,4-dimethyl-3H-isoquinoline
PubChem CID22626860
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name7-bromo-4,4-dimethyl-3H-isoquinoline
SMILESCC1(C)CN=Cc2cc(Br)ccc21
InChIInChI=1S/C11H12BrN/c1-11(2)7-13-6-8-5-9(12)3-4-10(8)11/h3-6H,7H2,1-2H3
InChIKeyDNPLPYRHHOYMSC-UHFFFAOYSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 175335793
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CID 141458589
6-(4-bromophenyl)-1,1-dimethyl-2H-naphthalene
CID 70259352
2,6-dibromo-9,10-dimethylanthracene-9,10-diol
CID 59766462
(1S)-6-bromo-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837956
6-bromo-1,1-dimethyl-3,4-dihydroisochromene
CID 139328426
7-bromo-4,4-dimethyl-2,3-dihydro-1H-quinoline
CID 10752520
2-amino-7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 84640610
6-bromospiro[1,2-dihydroindene-3,1'-cyclopropane];ethane
CID 145339117
5-bromo-1H-indene
CID 2747571
2,7-dibromo-9,9-dimethyl-10H-acridine
CID 67414167
6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 84729994

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,4-dimethyl-3H-isoquinoline?
The IUPAC name of 7-bromo-4,4-dimethyl-3H-isoquinoline (CID 22626860) is 7-bromo-4,4-dimethyl-3H-isoquinoline.
What is the SMILES notation for 7-bromo-4,4-dimethyl-3H-isoquinoline?
The canonical SMILES for 7-bromo-4,4-dimethyl-3H-isoquinoline is CC1(C)CN=Cc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4,4-dimethyl-3H-isoquinoline?
The InChIKey is DNPLPYRHHOYMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-11(2)7-13-6-8-5-9(12)3-4-10(8)11/h3-6H,7H2,1-2H3.
What are the key properties of 7-bromo-4,4-dimethyl-3H-isoquinoline?
7-bromo-4,4-dimethyl-3H-isoquinoline has a molecular weight of 238.13 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,4-dimethyl-3H-isoquinoline is sourced from PubChem (CID 22626860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).