1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone

C15H19NO5 — CID 102440764

IUPAC1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone
SMILESCOc1ccc(C(=O)C[C@@H]2CCC[C@H](C[N+](=O)[O-])O2)cc1
InChIInChI=1S/C15H19NO5/c1-20-12-7-5-11(6-8-12)15(17)9-13-3-2-4-14(21-13)10-16(18)19/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyNZSDCUKBPZKSPU-UONOGXRCSA-N
MW293.32 g/mol
LogP2.48
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone

1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone (PubChem CID 102440764) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone
PubChem CID102440764
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone
SMILESCOc1ccc(C(=O)C[C@@H]2CCC[C@H](C[N+](=O)[O-])O2)cc1
InChIInChI=1S/C15H19NO5/c1-20-12-7-5-11(6-8-12)15(17)9-13-3-2-4-14(21-13)10-16(18)19/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyNZSDCUKBPZKSPU-UONOGXRCSA-N
XLogP2.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.48
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'}

Analyze 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone 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

2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
CID 71726184
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone
CID 101166639
S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate
CID 154715236
(2S)-2-hydroxy-2-[(2R,6S)-6-(hydroxymethyl)oxan-2-yl]-1-(4-methoxyphenyl)ethanone
CID 101348867
2-cyclohexyl-1-(6-methoxynaphthalen-2-yl)ethanone
CID 63491322
ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
CID 101487573
methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate
CID 154714520
2-[2-(4-methoxybenzoyl)cyclohex-2-en-1-yl]-1-(4-methoxyphenyl)ethanone
CID 101166633
cyclohexyl-[2-(4-methoxyphenyl)-2-oxoethyl]carbamic acid
CID 175054365

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone (CID 102440764) is 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone is COc1ccc(C(=O)C[C@@H]2CCC[C@H](C[N+](=O)[O-])O2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone?
The InChIKey is NZSDCUKBPZKSPU-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19NO5/c1-20-12-7-5-11(6-8-12)15(17)9-13-3-2-4-14(21-13)10-16(18)19/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone?
1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone has a molecular weight of 293.32 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone is sourced from PubChem (CID 102440764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).