1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone

C14H18N2O4 — CID 62873749

IUPAC1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1CO
InChIInChI=1S/C14H18N2O4/c1-10(18)13-8-11(16(19)20)5-6-14(13)15-7-3-2-4-12(15)9-17/h5-6,8,12,17H,2-4,7,9H2,1H3
InChIKeyACOAQMHIOWZXOI-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.15
Rot. Bonds4

About 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone

1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone (PubChem CID 62873749) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
PubChem CID62873749
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1CO
InChIInChI=1S/C14H18N2O4/c1-10(18)13-8-11(16(19)20)5-6-14(13)15-7-3-2-4-12(15)9-17/h5-6,8,12,17H,2-4,7,9H2,1H3
InChIKeyACOAQMHIOWZXOI-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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'}

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Related Compounds

[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 83046618
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
methyl 2-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]acetate
CID 62006652
N-methyl-1-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]methanamine
CID 63254111
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate
CID 62590506
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone (CID 62873749) is 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1CO.
What is the InChIKey of 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone?
The InChIKey is ACOAQMHIOWZXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(18)13-8-11(16(19)20)5-6-14(13)15-7-3-2-4-12(15)9-17/h5-6,8,12,17H,2-4,7,9H2,1H3.
What are the key properties of 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone?
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone is sourced from PubChem (CID 62873749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).