chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C12H17ClN2O2 — CID 156715308

IUPACchloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC.CCl.Cc1ccc2cc(C(=O)O)[nH]c2n1
InChIInChI=1S/C9H8N2O2.C2H6.CH3Cl/c1-5-2-3-6-4-7(9(12)13)11-8(6)10-5;2*1-2/h2-4H,1H3,(H,10,11)(H,12,13);1-2H3;1H3
InChIKeyITNFQWINMHAMHN-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.45
Rot. Bonds1

About chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 156715308) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Namechloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID156715308
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namechloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC.CCl.Cc1ccc2cc(C(=O)O)[nH]c2n1
InChIInChI=1S/C9H8N2O2.C2H6.CH3Cl/c1-5-2-3-6-4-7(9(12)13)11-8(6)10-5;2*1-2/h2-4H,1H3,(H,10,11)(H,12,13);1-2H3;1H3
InChIKeyITNFQWINMHAMHN-UHFFFAOYSA-N
XLogP3.45
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 156715308) is chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is CC.CCl.Cc1ccc2cc(C(=O)O)[nH]c2n1.
What is the InChIKey of chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is ITNFQWINMHAMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C2H6.CH3Cl/c1-5-2-3-6-4-7(9(12)13)11-8(6)10-5;2*1-2/h2-4H,1H3,(H,10,11)(H,12,13);1-2H3;1H3.
What are the key properties of chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 256.73 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethane;6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 156715308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).