ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate

C9H12N2O4 — CID 11564738

IUPACethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c1-4-15-9(12)7-5(2)10-6(3)8(7)11(13)14/h10H,4H2,1-3H3
InChIKeyKQBSNXPQKGMWJH-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.72
Rot. Bonds3

About ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate (PubChem CID 11564738) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
PubChem CID11564738
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Nameethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c1-4-15-9(12)7-5(2)10-6(3)8(7)11(13)14/h10H,4H2,1-3H3
InChIKeyKQBSNXPQKGMWJH-UHFFFAOYSA-N
XLogP1.72
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate
CID 19935590
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 67458134
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
CID 133102808
4-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid
CID 157316589
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate (CID 11564738) is ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate?
The InChIKey is KQBSNXPQKGMWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-4-15-9(12)7-5(2)10-6(3)8(7)11(13)14/h10H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11564738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).