(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone

C13H18N4O4 — CID 104599392

IUPAC(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C13H18N4O4/c14-12-11(6-10(7-15-12)17(20)21)13(19)16-4-1-2-9(8-16)3-5-18/h6-7,9,18H,1-5,8H2,(H2,14,15)
InChIKeyUZVPCSHWKPRSKR-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.81
Rot. Bonds4

About (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone

(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 104599392) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID104599392
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C13H18N4O4/c14-12-11(6-10(7-15-12)17(20)21)13(19)16-4-1-2-9(8-16)3-5-18/h6-7,9,18H,1-5,8H2,(H2,14,15)
InChIKeyUZVPCSHWKPRSKR-UHFFFAOYSA-N
XLogP0.81
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2-amino-5-nitro-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 13063489
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 110886862
(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 104589545
(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 104585562
(2-amino-5-chloro-4-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228718
(5-amino-1-methylpyrazol-4-yl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 104599391
[3-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65463040
(2-amino-5-chlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209681
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one
CID 104588423
1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide
CID 103817054

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 104599392) is (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone is Nc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(CCO)C1.
What is the InChIKey of (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is UZVPCSHWKPRSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-12-11(6-10(7-15-12)17(20)21)13(19)16-4-1-2-9(8-16)3-5-18/h6-7,9,18H,1-5,8H2,(H2,14,15).
What are the key properties of (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 294.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 104599392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).