(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone

C13H16N2O4 — CID 114680135

IUPAC(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccccc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C13H16N2O4/c1-9-8-14(7-6-12(9)16)13(17)10-4-2-3-5-11(10)15(18)19/h2-5,9,12,16H,6-8H2,1H3
InChIKeyORLWXIVAVCPGER-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.44
Rot. Bonds2

About (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone

(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone (PubChem CID 114680135) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
PubChem CID114680135
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccccc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C13H16N2O4/c1-9-8-14(7-6-12(9)16)13(17)10-4-2-3-5-11(10)15(18)19/h2-5,9,12,16H,6-8H2,1H3
InChIKeyORLWXIVAVCPGER-UHFFFAOYSA-N
XLogP1.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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

(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone (CID 114680135) is (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone is CC1CN(C(=O)c2ccccc2[N+](=O)[O-])CCC1O.
What is the InChIKey of (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is ORLWXIVAVCPGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-8-14(7-6-12(9)16)13(17)10-4-2-3-5-11(10)15(18)19/h2-5,9,12,16H,6-8H2,1H3.
What are the key properties of (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone?
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 114680135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).