methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate

C9H11N3O4 — CID 146496124

IUPACmethyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate
SMILESCOC(=O)c1c2c(c([N+](=O)[O-])n1C)NCC2
InChIInChI=1S/C9H11N3O4/c1-11-7(9(13)16-2)5-3-4-10-6(5)8(11)12(14)15/h10H,3-4H2,1-2H3
InChIKeyOTOQTUXHJHSZHS-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.69
Rot. Bonds2

About methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate

methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate (PubChem CID 146496124) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate
PubChem CID146496124
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namemethyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate
SMILESCOC(=O)c1c2c(c([N+](=O)[O-])n1C)NCC2
InChIInChI=1S/C9H11N3O4/c1-11-7(9(13)16-2)5-3-4-10-6(5)8(11)12(14)15/h10H,3-4H2,1-2H3
InChIKeyOTOQTUXHJHSZHS-UHFFFAOYSA-N
XLogP0.69
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate?
The IUPAC name of methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate (CID 146496124) is methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate is COC(=O)c1c2c(c([N+](=O)[O-])n1C)NCC2.
What is the InChIKey of methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate?
The InChIKey is OTOQTUXHJHSZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-11-7(9(13)16-2)5-3-4-10-6(5)8(11)12(14)15/h10H,3-4H2,1-2H3.
What are the key properties of methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate?
methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate has a molecular weight of 225.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate is sourced from PubChem (CID 146496124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).