(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate

C15H17NO6 — CID 21253099

IUPAC(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
SMILESO=C(CC(=O)C1CCCCO1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO6/c17-13(14-3-1-2-8-21-14)9-15(18)22-10-11-4-6-12(7-5-11)16(19)20/h4-7,14H,1-3,8-10H2
InChIKeySJHQPRZEKRKBRI-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.17
Rot. Bonds6

About (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate

(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate (PubChem CID 21253099) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
PubChem CID21253099
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
SMILESO=C(CC(=O)C1CCCCO1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO6/c17-13(14-3-1-2-8-21-14)9-15(18)22-10-11-4-6-12(7-5-11)16(19)20/h4-7,14H,1-3,8-10H2
InChIKeySJHQPRZEKRKBRI-UHFFFAOYSA-N
XLogP2.17
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
N-[2-(4-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 110294429
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 21253089
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
CID 161044982
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808226
N-(2-hydroxy-4-nitrophenyl)oxane-2-carboxamide
CID 107745486
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate (CID 21253099) is (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate is O=C(CC(=O)C1CCCCO1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate?
The InChIKey is SJHQPRZEKRKBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c17-13(14-3-1-2-8-21-14)9-15(18)22-10-11-4-6-12(7-5-11)16(19)20/h4-7,14H,1-3,8-10H2.
What are the key properties of (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate?
(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate has a molecular weight of 307.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate is sourced from PubChem (CID 21253099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).