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

C13H17N3O4 — CID 115696688

IUPAC(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C13H17N3O4/c1-13(18)5-7-15(8-6-13)12(17)9-3-2-4-10(11(9)14)16(19)20/h2-4,18H,5-8,14H2,1H3
InChIKeyVVVJXXIYJSCYLH-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.16
Rot. Bonds2

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

(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 115696688) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID115696688
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C13H17N3O4/c1-13(18)5-7-15(8-6-13)12(17)9-3-2-4-10(11(9)14)16(19)20/h2-4,18H,5-8,14H2,1H3
InChIKeyVVVJXXIYJSCYLH-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-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115549321
(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 115936768
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683475
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
(3-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 112576079
(3-hydroxy-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 82828823

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 115696688) is (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1.
What is the InChIKey of (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is VVVJXXIYJSCYLH-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(11(9)14)16(19)20/h2-4,18H,5-8,14H2,1H3.
What are the key properties of (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
(2-amino-3-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 (2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 115696688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).