6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium

C12H10ClN2+ — CID 5326150

IUPAC6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium
SMILESC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3/p+1
InChIKeyRGQUDRQSJYJYAQ-UHFFFAOYSA-O
MW217.68 g/mol
LogP2.80
Rot. Bonds

About 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium

6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 5326150) has the molecular formula C12H10ClN2+ and a molecular weight of 217.68 g/mol. Its IUPAC name is 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium
PubChem CID5326150
Molecular FormulaC12H10ClN2+
Molecular Weight217.68 g/mol
Exact Mass217.05
IUPAC Name6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium
SMILESC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3/p+1
InChIKeyRGQUDRQSJYJYAQ-UHFFFAOYSA-O
XLogP2.80
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.80
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 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium (CID 5326150) is 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium is C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is RGQUDRQSJYJYAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3/p+1.
What are the key properties of 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium?
6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 217.68 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 5326150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).