(3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid

C8H5ClN2O2 — CID 125421367

IUPAC(3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2C=CN=C(Cl)C2=N1
InChIInChI=1S/C8H5ClN2O2/c9-7-6-4(1-2-10-7)3-5(11-6)8(12)13/h1-4H,(H,12,13)/t4-/m0/s1
InChIKeyLBGBKUYJNWKHEF-BYPYZUCNSA-N
MW196.59 g/mol
LogP1.19
Rot. Bonds1

About (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid

(3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid (PubChem CID 125421367) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid
PubChem CID125421367
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name(3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid
SMILESO=C(O)C1=C[C@@H]2C=CN=C(Cl)C2=N1
InChIInChI=1S/C8H5ClN2O2/c9-7-6-4(1-2-10-7)3-5(11-6)8(12)13/h1-4H,(H,12,13)/t4-/m0/s1
InChIKeyLBGBKUYJNWKHEF-BYPYZUCNSA-N
XLogP1.19
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid (CID 125421367) is (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid is O=C(O)C1=C[C@@H]2C=CN=C(Cl)C2=N1.
What is the InChIKey of (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is LBGBKUYJNWKHEF-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-7-6-4(1-2-10-7)3-5(11-6)8(12)13/h1-4H,(H,12,13)/t4-/m0/s1.
What are the key properties of (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
(3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 196.59 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-chloro-3aH-pyrrolo[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 125421367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).