6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one

C9H9ClN2O — CID 86723965

IUPAC6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESCC1(C)C(=O)Nc2cc(Cl)ncc21
InChIInChI=1S/C9H9ClN2O/c1-9(2)5-4-11-7(10)3-6(5)12-8(9)13/h3-4H,1-2H3,(H,12,13)
InChIKeyIPSQETGNCBNAQI-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.96
Rot. Bonds

About 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one

6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 86723965) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one
PubChem CID86723965
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESCC1(C)C(=O)Nc2cc(Cl)ncc21
InChIInChI=1S/C9H9ClN2O/c1-9(2)5-4-11-7(10)3-6(5)12-8(9)13/h3-4H,1-2H3,(H,12,13)
InChIKeyIPSQETGNCBNAQI-UHFFFAOYSA-N
XLogP1.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one (CID 86723965) is 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one is CC1(C)C(=O)Nc2cc(Cl)ncc21.
What is the InChIKey of 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is IPSQETGNCBNAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-9(2)5-4-11-7(10)3-6(5)12-8(9)13/h3-4H,1-2H3,(H,12,13).
What are the key properties of 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one?
6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 196.64 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-dimethyl-1H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 86723965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).