(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone

C13H16N2O4 — CID 9245657

IUPAC(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCC(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-8-10(2-3-12(9)15(18)19)13(17)14-6-4-11(16)5-7-14/h2-3,8,11,16H,4-7H2,1H3
InChIKeyLTBQRBIBJPYYDY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds2

About (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone

(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone (PubChem CID 9245657) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
PubChem CID9245657
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCC(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9-8-10(2-3-12(9)15(18)19)13(17)14-6-4-11(16)5-7-14/h2-3,8,11,16H,4-7H2,1H3
InChIKeyLTBQRBIBJPYYDY-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 38820600
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816
(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone (CID 9245657) is (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCC(O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is LTBQRBIBJPYYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-8-10(2-3-12(9)15(18)19)13(17)14-6-4-11(16)5-7-14/h2-3,8,11,16H,4-7H2,1H3.
What are the key properties of (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 9245657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).