2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid

C13H14N2O6 — CID 102739663

IUPAC2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC(=O)N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c16-12(14-5-1-2-6-14)8-21-9-3-4-11(15(19)20)10(7-9)13(17)18/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyXZTDXKXCSGFWCZ-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.29
Rot. Bonds5

About 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid

2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid (PubChem CID 102739663) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
PubChem CID102739663
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC(=O)N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c16-12(14-5-1-2-6-14)8-21-9-3-4-11(15(19)20)10(7-9)13(17)18/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyXZTDXKXCSGFWCZ-UHFFFAOYSA-N
XLogP1.29
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.29
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

2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide
CID 8647924
5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739598
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413
5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739673
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
CID 62116551
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid?
The IUPAC name of 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid (CID 102739663) is 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid.
What is the SMILES notation for 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid?
The canonical SMILES for 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid is O=C(O)c1cc(OCC(=O)N2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid?
The InChIKey is XZTDXKXCSGFWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-12(14-5-1-2-6-14)8-21-9-3-4-11(15(19)20)10(7-9)13(17)18/h3-4,7H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid?
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid is sourced from PubChem (CID 102739663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).