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

C12H10ClIN2 — CID 11515734

IUPAC6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide
SMILESC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[I-]
InChIInChI=1S/C12H9ClN2.HI/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15;/h2-7H,1H3;1H
InChIKeyYSZAXPOWTBYIJG-UHFFFAOYSA-N
MW344.58 g/mol
LogP-0.20
Rot. Bonds

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

6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide (PubChem CID 11515734) has the molecular formula C12H10ClIN2 and a molecular weight of 344.58 g/mol. Its IUPAC name is 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide.

Molecular Properties

Compound Name6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide
PubChem CID11515734
Molecular FormulaC12H10ClIN2
Molecular Weight344.58 g/mol
Exact Mass343.96
IUPAC Name6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide
SMILESC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[I-]
InChIInChI=1S/C12H9ClN2.HI/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15;/h2-7H,1H3;1H
InChIKeyYSZAXPOWTBYIJG-UHFFFAOYSA-N
XLogP-0.20
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide?
The IUPAC name of 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide (CID 11515734) is 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide.
What is the SMILES notation for 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide?
The canonical SMILES for 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide is C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[I-].
What is the InChIKey of 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide?
The InChIKey is YSZAXPOWTBYIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2.HI/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15;/h2-7H,1H3;1H.
What are the key properties of 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide?
6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium iodide has a molecular weight of 344.58 g/mol, XLogP of -0.20, 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 iodide is sourced from PubChem (CID 11515734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).