4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline

C20H13Br3N4O4 — CID 158491377

IUPAC4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline
SMILESCc1cc2c(Br)cncc2cc1[N+](=O)[O-].O=[N+]([O-])c1cc2cncc(Br)c2cc1CBr
InChIInChI=1S/C10H6Br2N2O2.C10H7BrN2O2/c11-3-6-1-8-7(2-10(6)14(15)16)4-13-5-9(8)12;1-6-2-8-7(3-10(6)13(14)15)4-12-5-9(8)11/h1-2,4-5H,3H2;2-5H,1H3
InChIKeyHISTUGKTUIAZCM-UHFFFAOYSA-N
MW613.06 g/mol
LogP7.01
Rot. Bonds3

About 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline

4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline (PubChem CID 158491377) has the molecular formula C20H13Br3N4O4 and a molecular weight of 613.06 g/mol. Its IUPAC name is 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline.

Molecular Properties

Compound Name4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline
PubChem CID158491377
Molecular FormulaC20H13Br3N4O4
Molecular Weight613.06 g/mol
Exact Mass609.85
IUPAC Name4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline
SMILESCc1cc2c(Br)cncc2cc1[N+](=O)[O-].O=[N+]([O-])c1cc2cncc(Br)c2cc1CBr
InChIInChI=1S/C10H6Br2N2O2.C10H7BrN2O2/c11-3-6-1-8-7(2-10(6)14(15)16)4-13-5-9(8)12;1-6-2-8-7(3-10(6)13(14)15)4-12-5-9(8)11/h1-2,4-5H,3H2;2-5H,1H3
InChIKeyHISTUGKTUIAZCM-UHFFFAOYSA-N
XLogP7.01
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.06
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline?
The IUPAC name of 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline (CID 158491377) is 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline.
What is the SMILES notation for 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline?
The canonical SMILES for 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline is Cc1cc2c(Br)cncc2cc1[N+](=O)[O-].O=[N+]([O-])c1cc2cncc(Br)c2cc1CBr.
What is the InChIKey of 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline?
The InChIKey is HISTUGKTUIAZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2N2O2.C10H7BrN2O2/c11-3-6-1-8-7(2-10(6)14(15)16)4-13-5-9(8)12;1-6-2-8-7(3-10(6)13(14)15)4-12-5-9(8)11/h1-2,4-5H,3H2;2-5H,1H3.
What are the key properties of 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline?
4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline has a molecular weight of 613.06 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline is sourced from PubChem (CID 158491377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).