tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate

C12H13ClN2O3 — CID 129073558

IUPACtert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(ccnc2Cl)C1=O
InChIInChI=1S/C12H13ClN2O3/c1-12(2,3)18-11(17)15-6-8-7(10(15)16)4-5-14-9(8)13/h4-5H,6H2,1-3H3
InChIKeySPXPPBQIRHJDNV-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.63
Rot. Bonds

About tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 129073558) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID129073558
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Nametert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(ccnc2Cl)C1=O
InChIInChI=1S/C12H13ClN2O3/c1-12(2,3)18-11(17)15-6-8-7(10(15)16)4-5-14-9(8)13/h4-5H,6H2,1-3H3
InChIKeySPXPPBQIRHJDNV-UHFFFAOYSA-N
XLogP2.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 86593478
ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
CID 178110042
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
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tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 66523378
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
CID 129205370
tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 166837894
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 129073558) is tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(ccnc2Cl)C1=O.
What is the InChIKey of tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is SPXPPBQIRHJDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-12(2,3)18-11(17)15-6-8-7(10(15)16)4-5-14-9(8)13/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 129073558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).