6-bromo-1-methyl-5-nitroisoquinoline

C10H7BrN2O2 — CID 154728520

IUPAC6-bromo-1-methyl-5-nitroisoquinoline
SMILESCc1nccc2c([N+](=O)[O-])c(Br)ccc12
InChIInChI=1S/C10H7BrN2O2/c1-6-7-2-3-9(11)10(13(14)15)8(7)4-5-12-6/h2-5H,1H3
InChIKeyJLAGVLZIWDCHJJ-UHFFFAOYSA-N
MW267.08 g/mol
LogP3.21
Rot. Bonds1

About 6-bromo-1-methyl-5-nitroisoquinoline

6-bromo-1-methyl-5-nitroisoquinoline (PubChem CID 154728520) has the molecular formula C10H7BrN2O2 and a molecular weight of 267.08 g/mol. Its IUPAC name is 6-bromo-1-methyl-5-nitroisoquinoline.

Molecular Properties

Compound Name6-bromo-1-methyl-5-nitroisoquinoline
PubChem CID154728520
Molecular FormulaC10H7BrN2O2
Molecular Weight267.08 g/mol
Exact Mass265.97
IUPAC Name6-bromo-1-methyl-5-nitroisoquinoline
SMILESCc1nccc2c([N+](=O)[O-])c(Br)ccc12
InChIInChI=1S/C10H7BrN2O2/c1-6-7-2-3-9(11)10(13(14)15)8(7)4-5-12-6/h2-5H,1H3
InChIKeyJLAGVLZIWDCHJJ-UHFFFAOYSA-N
XLogP3.21
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-5-nitroisoquinoline
CID 34176644
8-bromo-6-methyl-5-nitroisoquinoline
CID 125455396
1-(2-methyl-3-nitro-4-pyridinyl)propan-2-one
CID 21364026
4-bromo-3-nitropyridine-2-carbaldehyde
CID 90847348
1,2,4-tribromo-3-nitrobenzene
CID 118837685
3-bromo-6-methyl-2-nitroaniline
CID 84726344
4-ethenyl-2-methyl-3-nitropyridine
CID 74889105
1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline
CID 160865306
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
4-chloro-8-methyl-3-nitro-1,7-naphthyridine
CID 103416471
N-[(2-methyl-3-nitro-4-pyridinyl)methylidene]hydroxylamine
CID 137228243
(3-bromo-6-methyl-2-nitrophenyl)methanol
CID 130776681

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-5-nitroisoquinoline?
The IUPAC name of 6-bromo-1-methyl-5-nitroisoquinoline (CID 154728520) is 6-bromo-1-methyl-5-nitroisoquinoline.
What is the SMILES notation for 6-bromo-1-methyl-5-nitroisoquinoline?
The canonical SMILES for 6-bromo-1-methyl-5-nitroisoquinoline is Cc1nccc2c([N+](=O)[O-])c(Br)ccc12.
What is the InChIKey of 6-bromo-1-methyl-5-nitroisoquinoline?
The InChIKey is JLAGVLZIWDCHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2/c1-6-7-2-3-9(11)10(13(14)15)8(7)4-5-12-6/h2-5H,1H3.
What are the key properties of 6-bromo-1-methyl-5-nitroisoquinoline?
6-bromo-1-methyl-5-nitroisoquinoline has a molecular weight of 267.08 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-5-nitroisoquinoline is sourced from PubChem (CID 154728520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).