1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone

C14H18N2O4 — CID 104529862

IUPAC1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCN2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-11(17)13-5-4-12(10-14(13)16(18)19)20-9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCMXLDMKAZCQXPW-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.27
Rot. Bonds6

About 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone

1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone (PubChem CID 104529862) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
PubChem CID104529862
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCN2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-11(17)13-5-4-12(10-14(13)16(18)19)20-9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCMXLDMKAZCQXPW-UHFFFAOYSA-N
XLogP2.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.27
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

2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
2-nitro-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 141275172
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide
CID 70054137
2,2-dimethyl-1-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]propan-1-one
CID 166906888
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone (CID 104529862) is 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone is CC(=O)c1ccc(OCCN2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone?
The InChIKey is CMXLDMKAZCQXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-11(17)13-5-4-12(10-14(13)16(18)19)20-9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone?
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone is sourced from PubChem (CID 104529862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).