6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide

C18H13Br2N3O2 — CID 46233441

IUPAC6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc3c(c2)[nH]c2ccc(Br)cc23)cc1.[Br-]
InChIInChI=1S/C18H12BrN3O2.BrH/c19-13-3-6-17-16(9-13)15-7-8-21(11-18(15)20-17)10-12-1-4-14(5-2-12)22(23)24;/h1-9,11H,10H2;1H
InChIKeyNCRGOLGHNCNTAN-UHFFFAOYSA-N
MW463.13 g/mol
LogP1.33
Rot. Bonds3

About 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide

6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 46233441) has the molecular formula C18H13Br2N3O2 and a molecular weight of 463.13 g/mol. Its IUPAC name is 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID46233441
Molecular FormulaC18H13Br2N3O2
Molecular Weight463.13 g/mol
Exact Mass460.94
IUPAC Name6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc3c(c2)[nH]c2ccc(Br)cc23)cc1.[Br-]
InChIInChI=1S/C18H12BrN3O2.BrH/c19-13-3-6-17-16(9-13)15-7-8-21(11-18(15)20-17)10-12-1-4-14(5-2-12)22(23)24;/h1-9,11H,10H2;1H
InChIKeyNCRGOLGHNCNTAN-UHFFFAOYSA-N
XLogP1.33
TPSA62.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.13
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide (CID 46233441) is 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide is O=[N+]([O-])c1ccc(C[n+]2ccc3c(c2)[nH]c2ccc(Br)cc23)cc1.[Br-].
What is the InChIKey of 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is NCRGOLGHNCNTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2.BrH/c19-13-3-6-17-16(9-13)15-7-8-21(11-18(15)20-17)10-12-1-4-14(5-2-12)22(23)24;/h1-9,11H,10H2;1H.
What are the key properties of 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 463.13 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-nitrophenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 46233441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).