dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

C10H12N2O4 — CID 24978327

IUPACdimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCOC(=O)N1C=CC2C1C=CN2C(=O)OC
InChIInChI=1S/C10H12N2O4/c1-15-9(13)11-5-3-8-7(11)4-6-12(8)10(14)16-2/h3-8H,1-2H3
InChIKeyNRLYQJXMRMDLTC-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.92
Rot. Bonds

About dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 24978327) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
PubChem CID24978327
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namedimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCOC(=O)N1C=CC2C1C=CN2C(=O)OC
InChIInChI=1S/C10H12N2O4/c1-15-9(13)11-5-3-8-7(11)4-6-12(8)10(14)16-2/h3-8H,1-2H3
InChIKeyNRLYQJXMRMDLTC-UHFFFAOYSA-N
XLogP0.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-2H-pyridine-1-carboxylate
CID 12853358
methyl 2-ethyl-2H-pyridine-1-carboxylate
CID 12853359
methyl 2-(hydroxymethyl)-2H-pyridine-1-carboxylate
CID 130128914
dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate
CID 11117683
2-(1-methoxycarbonyl-4H-pyridin-4-yl)butanoic acid
CID 11550352
methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
CID 102513481
methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
CID 11672938
methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 98553757
methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate
CID 90481962
methyl 8,8,9,9-tetracyano-7-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate
CID 90481963
methyl (1R,5S,9S)-9-iodo-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
CID 11439531
dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
CID 102466023

Frequently Asked Questions

What is the IUPAC name of dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The IUPAC name of dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 24978327) is dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The canonical SMILES for dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is COC(=O)N1C=CC2C1C=CN2C(=O)OC.
What is the InChIKey of dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The InChIKey is NRLYQJXMRMDLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-15-9(13)11-5-3-8-7(11)4-6-12(8)10(14)16-2/h3-8H,1-2H3.
What are the key properties of dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 224.22 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 24978327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).