ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate

C8H8N2O5 — CID 137407549

IUPACethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C8H8N2O5/c1-2-15-8(12)7(11)6-3-5(4-9-6)10(13)14/h3-4,9H,2H2,1H3
InChIKeyOIUXVUIOEMALTG-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.67
Rot. Bonds4

About ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate

ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate (PubChem CID 137407549) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
PubChem CID137407549
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Nameethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C8H8N2O5/c1-2-15-8(12)7(11)6-3-5(4-9-6)10(13)14/h3-4,9H,2H2,1H3
InChIKeyOIUXVUIOEMALTG-UHFFFAOYSA-N
XLogP0.67
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 121003673
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
CID 115279610
(4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 125475899
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
ethyl (Z)-3-hydroxy-3-(5-nitro-2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 71081983
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794312
N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
CID 54993693
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate (CID 137407549) is ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate?
The InChIKey is OIUXVUIOEMALTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-2-15-8(12)7(11)6-3-5(4-9-6)10(13)14/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate?
ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate has a molecular weight of 212.16 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate is sourced from PubChem (CID 137407549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).