1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one

C15H20N2O4 — CID 106592035

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
SMILESCC(C(=O)N1CCCCC1CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11(12-5-4-7-13(9-12)17(20)21)15(19)16-8-3-2-6-14(16)10-18/h4-5,7,9,11,14,18H,2-3,6,8,10H2,1H3
InChIKeySLLNFZZGAKNLJG-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.07
Rot. Bonds4

About 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one

1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one (PubChem CID 106592035) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
PubChem CID106592035
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
SMILESCC(C(=O)N1CCCCC1CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11(12-5-4-7-13(9-12)17(20)21)15(19)16-8-3-2-6-14(16)10-18/h4-5,7,9,11,14,18H,2-3,6,8,10H2,1H3
InChIKeySLLNFZZGAKNLJG-UHFFFAOYSA-N
XLogP2.07
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592253
2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107210059
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 99634273
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592083
1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid
CID 106591979
(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95762740
1-[(3S)-3-methylpiperazin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592277
1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one
CID 106592068
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119631261
N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-nitrophenyl)propanamide
CID 106592126
3-amino-N-[[1-[2-(3-chlorophenyl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120579881
2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one
CID 12805058

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one (CID 106592035) is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one is CC(C(=O)N1CCCCC1CO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one?
The InChIKey is SLLNFZZGAKNLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(12-5-4-7-13(9-12)17(20)21)15(19)16-8-3-2-6-14(16)10-18/h4-5,7,9,11,14,18H,2-3,6,8,10H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one?
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one has a molecular weight of 292.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 106592035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).