8-bromo-6-methyl-5-nitroisoquinoline

C10H7BrN2O2 — CID 125455396

IUPAC8-bromo-6-methyl-5-nitroisoquinoline
SMILESCc1cc(Br)c2cnccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN2O2/c1-6-4-9(11)8-5-12-3-2-7(8)10(6)13(14)15/h2-5H,1H3
InChIKeyAXQNZPZBUKROAG-UHFFFAOYSA-N
MW267.08 g/mol
LogP3.21
Rot. Bonds1

About 8-bromo-6-methyl-5-nitroisoquinoline

8-bromo-6-methyl-5-nitroisoquinoline (PubChem CID 125455396) has the molecular formula C10H7BrN2O2 and a molecular weight of 267.08 g/mol. Its IUPAC name is 8-bromo-6-methyl-5-nitroisoquinoline.

Molecular Properties

Compound Name8-bromo-6-methyl-5-nitroisoquinoline
PubChem CID125455396
Molecular FormulaC10H7BrN2O2
Molecular Weight267.08 g/mol
Exact Mass265.97
IUPAC Name8-bromo-6-methyl-5-nitroisoquinoline
SMILESCc1cc(Br)c2cnccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN2O2/c1-6-4-9(11)8-5-12-3-2-7(8)10(6)13(14)15/h2-5H,1H3
InChIKeyAXQNZPZBUKROAG-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

5,8-dibromo-6-methylisoquinoline
CID 139034941
6-bromo-5-nitroisoquinoline
CID 34176644
5-bromo-8-chloro-7-methylisoquinoline
CID 125427065
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
6-bromo-1-methyl-5-nitroisoquinoline
CID 154728520
3-bromo-4-(3-methyl-2-nitrophenoxy)pyridine
CID 113452205
CID 89335068
CID 89335068
3-bromo-4-(5-methyl-2-nitrophenoxy)pyridine
CID 113452203
6-chloro-5-nitroisoquinoline
CID 19027803
3-bromo-4-(4-methyl-3-nitrophenoxy)pyridine
CID 114252563
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
5-chloro-7-nitroisoquinolin-8-amine
CID 51000266

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-methyl-5-nitroisoquinoline?
The IUPAC name of 8-bromo-6-methyl-5-nitroisoquinoline (CID 125455396) is 8-bromo-6-methyl-5-nitroisoquinoline.
What is the SMILES notation for 8-bromo-6-methyl-5-nitroisoquinoline?
The canonical SMILES for 8-bromo-6-methyl-5-nitroisoquinoline is Cc1cc(Br)c2cnccc2c1[N+](=O)[O-].
What is the InChIKey of 8-bromo-6-methyl-5-nitroisoquinoline?
The InChIKey is AXQNZPZBUKROAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2/c1-6-4-9(11)8-5-12-3-2-7(8)10(6)13(14)15/h2-5H,1H3.
What are the key properties of 8-bromo-6-methyl-5-nitroisoquinoline?
8-bromo-6-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 8-bromo-6-methyl-5-nitroisoquinoline is sourced from PubChem (CID 125455396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).