[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone

C13H16N2O4 — CID 3282129

IUPAC[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCC(CO)C1
InChIInChI=1S/C13H16N2O4/c16-9-10-3-2-6-14(8-10)13(17)11-4-1-5-12(7-11)15(18)19/h1,4-5,7,10,16H,2-3,6,8-9H2
InChIKeyBTMQEXMLVLXPPG-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.44
Rot. Bonds3

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

[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 3282129) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID3282129
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCC(CO)C1
InChIInChI=1S/C13H16N2O4/c16-9-10-3-2-6-14(8-10)13(17)11-4-1-5-12(7-11)15(18)19/h1,4-5,7,10,16H,2-3,6,8-9H2
InChIKeyBTMQEXMLVLXPPG-UHFFFAOYSA-N
XLogP1.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.44
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

[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62681422
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone (CID 3282129) is [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is BTMQEXMLVLXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-9-10-3-2-6-14(8-10)13(17)11-4-1-5-12(7-11)15(18)19/h1,4-5,7,10,16H,2-3,6,8-9H2.
What are the key properties of [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone?
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 3282129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).