1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone

C14H18N2O4 — CID 43246167

IUPAC1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-10(18)12-2-3-13(14(8-12)16(19)20)15-6-4-11(9-17)5-7-15/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyOQRCRFUTKRDXQC-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.01
Rot. Bonds4

About 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone

1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 43246167) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
PubChem CID43246167
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-10(18)12-2-3-13(14(8-12)16(19)20)15-6-4-11(9-17)5-7-15/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyOQRCRFUTKRDXQC-UHFFFAOYSA-N
XLogP2.01
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
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-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]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

1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
CID 122139062
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177
[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
CID 174590845
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone (CID 43246167) is 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCC(CO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is OQRCRFUTKRDXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(18)12-2-3-13(14(8-12)16(19)20)15-6-4-11(9-17)5-7-15/h2-3,8,11,17H,4-7,9H2,1H3.
What are the key properties of 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 43246167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).