4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid

C11H14N2O5 — CID 65162891

IUPAC4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1CCC1CCCO1
InChIInChI=1S/C11H14N2O5/c14-11(15)10-6-8(13(16)17)7-12(10)4-3-9-2-1-5-18-9/h6-7,9H,1-5H2,(H,14,15)
InChIKeyOESUMMNHARCSMV-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.66
Rot. Bonds5

About 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid

4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 65162891) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid
PubChem CID65162891
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1CCC1CCCO1
InChIInChI=1S/C11H14N2O5/c14-11(15)10-6-8(13(16)17)7-12(10)4-3-9-2-1-5-18-9/h6-7,9H,1-5H2,(H,14,15)
InChIKeyOESUMMNHARCSMV-UHFFFAOYSA-N
XLogP1.66
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
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

4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 106003546
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 102898695
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 106003570
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
2,4-dioxo-1-[2-(oxolan-2-yl)ethyl]pyrimidine-5-carboxylic acid
CID 79874687
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
N-(morpholin-2-ylmethyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 115323770
5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81438043
4-nitro-1-[2-(oxolan-2-yl)ethyl]indole
CID 116623449
4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604632

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid (CID 65162891) is 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cn1CCC1CCCO1.
What is the InChIKey of 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is OESUMMNHARCSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c14-11(15)10-6-8(13(16)17)7-12(10)4-3-9-2-1-5-18-9/h6-7,9H,1-5H2,(H,14,15).
What are the key properties of 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid?
4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 65162891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).