1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone

C14H18N2O4 — CID 104613660

IUPAC1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
SMILESCOCC1CCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)C1
InChIInChI=1S/C14H18N2O4/c1-10(17)13-7-12(3-4-14(13)16(18)19)15-6-5-11(8-15)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyGNODUXJPGPOAQF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.27
Rot. Bonds5

About 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone

1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone (PubChem CID 104613660) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
PubChem CID104613660
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
SMILESCOCC1CCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)C1
InChIInChI=1S/C14H18N2O4/c1-10(17)13-7-12(3-4-14(13)16(18)19)15-6-5-11(8-15)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyGNODUXJPGPOAQF-UHFFFAOYSA-N
XLogP2.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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

1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
1-[2-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 79600312
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone (CID 104613660) is 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone is COCC1CCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)C1.
What is the InChIKey of 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone?
The InChIKey is GNODUXJPGPOAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)13-7-12(3-4-14(13)16(18)19)15-6-5-11(8-15)9-20-2/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone?
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).