2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride

C18H13ClN2O2 — CID 44559555

IUPAC2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride
SMILESO=C(O)c1ccccc1-[n+]1ccc2c(c1)[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C18H12N2O2.ClH/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20;/h1-11H,(H,21,22);1H
InChIKeyPGQYNEHUGMFDRD-UHFFFAOYSA-N
MW324.77 g/mol
LogP0.30
Rot. Bonds2

About 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride

2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride (PubChem CID 44559555) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride.

Molecular Properties

Compound Name2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride
PubChem CID44559555
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride
SMILESO=C(O)c1ccccc1-[n+]1ccc2c(c1)[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C18H12N2O2.ClH/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20;/h1-11H,(H,21,22);1H
InChIKeyPGQYNEHUGMFDRD-UHFFFAOYSA-N
XLogP0.30
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride?
The IUPAC name of 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride (CID 44559555) is 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride.
What is the SMILES notation for 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride?
The canonical SMILES for 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride is O=C(O)c1ccccc1-[n+]1ccc2c(c1)[nH]c1ccccc12.[Cl-].
What is the InChIKey of 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride?
The InChIKey is PGQYNEHUGMFDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2.ClH/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20;/h1-11H,(H,21,22);1H.
What are the key properties of 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride?
2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride has a molecular weight of 324.77 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid chloride is sourced from PubChem (CID 44559555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).