1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one

C15H18N2O5 — CID 93212182

IUPAC1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5/c1-2-13(18)11-5-6-14(12(9-11)17(20)21)22-10-15(19)16-7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyVUTLRRNRYDUGRG-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.19
Rot. Bonds6

About 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one

1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one (PubChem CID 93212182) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
PubChem CID93212182
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5/c1-2-13(18)11-5-6-14(12(9-11)17(20)21)22-10-15(19)16-7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyVUTLRRNRYDUGRG-UHFFFAOYSA-N
XLogP2.19
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.19
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

4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413
1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
CID 82064250
2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone
CID 57292963
methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
CID 8561350
methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate
CID 33064243
2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
CID 43319820
2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
CID 62116551
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one (CID 93212182) is 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one?
The InChIKey is VUTLRRNRYDUGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-2-13(18)11-5-6-14(12(9-11)17(20)21)22-10-15(19)16-7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one?
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one has a molecular weight of 306.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one is sourced from PubChem (CID 93212182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).