methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate

C9H12N2O4 — CID 56984601

IUPACmethyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c([N+](=O)[O-])c(C)n1C
InChIInChI=1S/C9H12N2O4/c1-5-7(11(13)14)6(2)10(3)8(5)9(12)15-4/h1-4H3
InChIKeySTXBYGJIDWNUHW-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.34
Rot. Bonds2

About methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate

methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate (PubChem CID 56984601) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate
PubChem CID56984601
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c([N+](=O)[O-])c(C)n1C
InChIInChI=1S/C9H12N2O4/c1-5-7(11(13)14)6(2)10(3)8(5)9(12)15-4/h1-4H3
InChIKeySTXBYGJIDWNUHW-UHFFFAOYSA-N
XLogP1.34
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
CID 10060546
1,2,6-trimethyl-3,5-dinitropyridin-4-one
CID 125114982
methyl 1,4,5-trimethylpyrazole-3-carboxylate
CID 144787574
methyl 1-methyl-3-nitropyrrole-2-carboxylate
CID 133061366
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
CID 139235406
methyl 5-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate
CID 146496124
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate (CID 56984601) is methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate is COC(=O)c1c(C)c([N+](=O)[O-])c(C)n1C.
What is the InChIKey of methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate?
The InChIKey is STXBYGJIDWNUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-7(11(13)14)6(2)10(3)8(5)9(12)15-4/h1-4H3.
What are the key properties of methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate?
methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 56984601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).