4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C9H7ClN2O2 — CID 155227311

IUPAC4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(CCl)ccnc2[nH]1
InChIInChI=1S/C9H7ClN2O2/c10-4-5-1-2-11-8-6(5)3-7(12-8)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyROVODSFLWPHPHK-UHFFFAOYSA-N
MW210.62 g/mol
LogP2.00
Rot. Bonds2

About 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 155227311) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID155227311
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(CCl)ccnc2[nH]1
InChIInChI=1S/C9H7ClN2O2/c10-4-5-1-2-11-8-6(5)3-7(12-8)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyROVODSFLWPHPHK-UHFFFAOYSA-N
XLogP2.00
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.00
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 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 155227311) is 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1cc2c(CCl)ccnc2[nH]1.
What is the InChIKey of 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is ROVODSFLWPHPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-4-5-1-2-11-8-6(5)3-7(12-8)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14).
What are the key properties of 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 210.62 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 155227311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).