(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone

C13H17N3O4 — CID 111778742

IUPAC(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(O)CC2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-8-6-10(12(14)11(7-8)16(19)20)13(18)15-4-2-9(17)3-5-15/h6-7,9,17H,2-5,14H2,1H3
InChIKeyQALYFIKXSIEVDQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.08
Rot. Bonds2

About (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone

(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 111778742) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID111778742
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(O)CC2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-8-6-10(12(14)11(7-8)16(19)20)13(18)15-4-2-9(17)3-5-15/h6-7,9,17H,2-5,14H2,1H3
InChIKeyQALYFIKXSIEVDQ-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
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

1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
CID 124888559
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962
(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 129398386
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (CID 111778742) is (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is Cc1cc(C(=O)N2CCC(O)CC2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is QALYFIKXSIEVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-10(12(14)11(7-8)16(19)20)13(18)15-4-2-9(17)3-5-15/h6-7,9,17H,2-5,14H2,1H3.
What are the key properties of (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 111778742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).