7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride

C13H12BrClN2 — CID 162660001

IUPAC7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride
SMILESCc1c2[nH]c3cc(Br)ccc3c2cc[n+]1C.[Cl-]
InChIInChI=1S/C13H11BrN2.ClH/c1-8-13-11(5-6-16(8)2)10-4-3-9(14)7-12(10)15-13;/h3-7H,1-2H3;1H
InChIKeyYYFWZDMPFPLMIT-UHFFFAOYSA-N
MW311.61 g/mol
LogP0.22
Rot. Bonds

About 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride

7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride (PubChem CID 162660001) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride.

Molecular Properties

Compound Name7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride
PubChem CID162660001
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride
SMILESCc1c2[nH]c3cc(Br)ccc3c2cc[n+]1C.[Cl-]
InChIInChI=1S/C13H11BrN2.ClH/c1-8-13-11(5-6-16(8)2)10-4-3-9(14)7-12(10)15-13;/h3-7H,1-2H3;1H
InChIKeyYYFWZDMPFPLMIT-UHFFFAOYSA-N
XLogP0.22
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride?
The IUPAC name of 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride (CID 162660001) is 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride.
What is the SMILES notation for 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride?
The canonical SMILES for 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride is Cc1c2[nH]c3cc(Br)ccc3c2cc[n+]1C.[Cl-].
What is the InChIKey of 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride?
The InChIKey is YYFWZDMPFPLMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2.ClH/c1-8-13-11(5-6-16(8)2)10-4-3-9(14)7-12(10)15-13;/h3-7H,1-2H3;1H.
What are the key properties of 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride?
7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride has a molecular weight of 311.61 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium chloride is sourced from PubChem (CID 162660001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).