(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone

C12H16N4O4 — CID 104589005

IUPAC(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCN(C(=O)c2cc([N+](=O)[O-])cnc2N)C1
InChIInChI=1S/C12H16N4O4/c1-20-9-3-2-4-15(7-9)12(17)10-5-8(16(18)19)6-14-11(10)13/h5-6,9H,2-4,7H2,1H3,(H2,13,14)
InChIKeyDNIMEEMFVJCWQS-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.82
Rot. Bonds3

About (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone

(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone (PubChem CID 104589005) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
PubChem CID104589005
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCN(C(=O)c2cc([N+](=O)[O-])cnc2N)C1
InChIInChI=1S/C12H16N4O4/c1-20-9-3-2-4-15(7-9)12(17)10-5-8(16(18)19)6-14-11(10)13/h5-6,9H,2-4,7H2,1H3,(H2,13,14)
InChIKeyDNIMEEMFVJCWQS-UHFFFAOYSA-N
XLogP0.82
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
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-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 104599392
(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 104589545
(2-amino-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 102969309
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 110886862
4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one
CID 104588423
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide
CID 103817054
(4-chloro-6-methyl-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 103878889
(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 104585562
(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 114194371

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone?
The IUPAC name of (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone (CID 104589005) is (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone is COC1CCCN(C(=O)c2cc([N+](=O)[O-])cnc2N)C1.
What is the InChIKey of (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone?
The InChIKey is DNIMEEMFVJCWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-20-9-3-2-4-15(7-9)12(17)10-5-8(16(18)19)6-14-11(10)13/h5-6,9H,2-4,7H2,1H3,(H2,13,14).
What are the key properties of (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone?
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone has a molecular weight of 280.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 104589005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).