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

C13H17N3O4 — CID 115549321

IUPAC(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O4/c1-13(18)5-7-15(8-6-13)12(17)9-3-2-4-10(14)11(9)16(19)20/h2-4,18H,5-8,14H2,1H3
InChIKeyYWKOVVPLXGBUTQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.16
Rot. Bonds2

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

(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 115549321) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID115549321
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O4/c1-13(18)5-7-15(8-6-13)12(17)9-3-2-4-10(14)11(9)16(19)20/h2-4,18H,5-8,14H2,1H3
InChIKeyYWKOVVPLXGBUTQ-UHFFFAOYSA-N
XLogP1.16
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
(3-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 112576079
(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 115548549
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811
(3-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 115548782
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
(3-hydroxy-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 82828823
(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
CID 115549690
(2-aminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62937023
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(2-amino-6-methoxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81420206

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 115549321) is (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is YWKOVVPLXGBUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(18)5-7-15(8-6-13)12(17)9-3-2-4-10(14)11(9)16(19)20/h2-4,18H,5-8,14H2,1H3.
What are the key properties of (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 115549321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).