ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate

C11H16N2O4 — CID 121222690

IUPACethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cn1C(C)CC
InChIInChI=1S/C11H16N2O4/c1-4-8(3)12-7-9(13(15)16)6-10(12)11(14)17-5-2/h6-8H,4-5H2,1-3H3
InChIKeyIHPVJSRAVBNWDT-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.54
Rot. Bonds5

About ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate

ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate (PubChem CID 121222690) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
PubChem CID121222690
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cn1C(C)CC
InChIInChI=1S/C11H16N2O4/c1-4-8(3)12-7-9(13(15)16)6-10(12)11(14)17-5-2/h6-8H,4-5H2,1-3H3
InChIKeyIHPVJSRAVBNWDT-UHFFFAOYSA-N
XLogP2.54
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.54
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

ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
CID 121223294
ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
CID 59781140
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
CID 84573279
3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
CID 137411466
ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
CID 160585421
methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate
CID 73057305
ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
CID 121374545
ethyl 2-(3,5-dinitrobenzoyl)-5-oxo-1H-pyrazole-3-carboxylate
CID 45034972
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 5-methyl-4-nitro-1-propylpyrrole-2-carboxylate
CID 852010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate?
The IUPAC name of ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate (CID 121222690) is ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cn1C(C)CC.
What is the InChIKey of ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate?
The InChIKey is IHPVJSRAVBNWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-8(3)12-7-9(13(15)16)6-10(12)11(14)17-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate?
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 121222690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).