methyl 1-methyl-3-nitropyrrole-2-carboxylate

C7H8N2O4 — CID 133061366

IUPACmethyl 1-methyl-3-nitropyrrole-2-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])ccn1C
InChIInChI=1S/C7H8N2O4/c1-8-4-3-5(9(11)12)6(8)7(10)13-2/h3-4H,1-2H3
InChIKeyFHYRXHGUPGIJCI-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.72
Rot. Bonds2

About methyl 1-methyl-3-nitropyrrole-2-carboxylate

methyl 1-methyl-3-nitropyrrole-2-carboxylate (PubChem CID 133061366) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is methyl 1-methyl-3-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-nitropyrrole-2-carboxylate
PubChem CID133061366
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Namemethyl 1-methyl-3-nitropyrrole-2-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])ccn1C
InChIInChI=1S/C7H8N2O4/c1-8-4-3-5(9(11)12)6(8)7(10)13-2/h3-4H,1-2H3
InChIKeyFHYRXHGUPGIJCI-UHFFFAOYSA-N
XLogP0.72
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.72
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

dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 1,3,5-trimethyl-4-nitropyrrole-2-carboxylate
CID 56984601
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate
CID 115512525
methyl 5-methyl-7-nitropyrrolo[3,2-d]pyrimidine-4-carboxylate
CID 90732840
methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)
CID 156813265
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 1-methyl-2-nitroimidazole-4-carboxylate
CID 118703818

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-nitropyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-3-nitropyrrole-2-carboxylate (CID 133061366) is methyl 1-methyl-3-nitropyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-nitropyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-3-nitropyrrole-2-carboxylate is COC(=O)c1c([N+](=O)[O-])ccn1C.
What is the InChIKey of methyl 1-methyl-3-nitropyrrole-2-carboxylate?
The InChIKey is FHYRXHGUPGIJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-8-4-3-5(9(11)12)6(8)7(10)13-2/h3-4H,1-2H3.
What are the key properties of methyl 1-methyl-3-nitropyrrole-2-carboxylate?
methyl 1-methyl-3-nitropyrrole-2-carboxylate has a molecular weight of 184.15 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-nitropyrrole-2-carboxylate is sourced from PubChem (CID 133061366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).