4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole

C36H25Br3N6O4 — CID 159762475

IUPAC4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole
SMILESBrCc1ccc2cncc(Br)c2c1.O=[N+]([O-])c1ccc2[nH]ccc2c1.O=[N+]([O-])c1ccc2c(ccn2Cc2ccc3cncc(Br)c3c2)c1
InChIInChI=1S/C18H12BrN3O2.C10H7Br2N.C8H6N2O2/c19-17-10-20-9-14-2-1-12(7-16(14)17)11-21-6-5-13-8-15(22(23)24)3-4-18(13)21;11-4-7-1-2-8-5-13-6-10(12)9(8)3-7;11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-10H,11H2;1-3,5-6H,4H2;1-5,9H
InChIKeyNFBKPGWTSGOYQM-UHFFFAOYSA-N
MW845.35 g/mol
LogP10.88
Rot. Bonds5

About 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole

4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole (PubChem CID 159762475) has the molecular formula C36H25Br3N6O4 and a molecular weight of 845.35 g/mol. Its IUPAC name is 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole.

Molecular Properties

Compound Name4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole
PubChem CID159762475
Molecular FormulaC36H25Br3N6O4
Molecular Weight845.35 g/mol
Exact Mass841.95
IUPAC Name4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole
SMILESBrCc1ccc2cncc(Br)c2c1.O=[N+]([O-])c1ccc2[nH]ccc2c1.O=[N+]([O-])c1ccc2c(ccn2Cc2ccc3cncc(Br)c3c2)c1
InChIInChI=1S/C18H12BrN3O2.C10H7Br2N.C8H6N2O2/c19-17-10-20-9-14-2-1-12(7-16(14)17)11-21-6-5-13-8-15(22(23)24)3-4-18(13)21;11-4-7-1-2-8-5-13-6-10(12)9(8)3-7;11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-10H,11H2;1-3,5-6H,4H2;1-5,9H
InChIKeyNFBKPGWTSGOYQM-UHFFFAOYSA-N
XLogP10.88
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.35
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole?
The IUPAC name of 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole (CID 159762475) is 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole.
What is the SMILES notation for 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole?
The canonical SMILES for 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole is BrCc1ccc2cncc(Br)c2c1.O=[N+]([O-])c1ccc2[nH]ccc2c1.O=[N+]([O-])c1ccc2c(ccn2Cc2ccc3cncc(Br)c3c2)c1.
What is the InChIKey of 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole?
The InChIKey is NFBKPGWTSGOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2.C10H7Br2N.C8H6N2O2/c19-17-10-20-9-14-2-1-12(7-16(14)17)11-21-6-5-13-8-15(22(23)24)3-4-18(13)21;11-4-7-1-2-8-5-13-6-10(12)9(8)3-7;11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-10H,11H2;1-3,5-6H,4H2;1-5,9H.
What are the key properties of 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole?
4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole has a molecular weight of 845.35 g/mol, XLogP of 10.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole is sourced from PubChem (CID 159762475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).