(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C12H17N5O4 — CID 104585562

IUPAC(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C12H17N5O4/c13-11-10(7-9(8-14-11)17(20)21)12(19)16-3-1-15(2-4-16)5-6-18/h7-8,18H,1-6H2,(H2,13,14)
InChIKeyYAHWVQPKXGOCGL-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.68
Rot. Bonds4

About (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 104585562) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID104585562
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C12H17N5O4/c13-11-10(7-9(8-14-11)17(20)21)12(19)16-3-1-15(2-4-16)5-6-18/h7-8,18H,1-6H2,(H2,13,14)
InChIKeyYAHWVQPKXGOCGL-UHFFFAOYSA-N
XLogP-0.68
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-(3,4-dimethylpiperazin-1-yl)methanone
CID 104589545
(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 104599392
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
1-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 104589155
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
4-(2-amino-5-nitropyridine-3-carbonyl)piperazin-2-one
CID 104585508
4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one
CID 104588423
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
(5-amino-2-methyl-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 54917350
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
4-(2-hydroxyethyl)-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100573962

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 104585562) is (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is Nc1ncc([N+](=O)[O-])cc1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is YAHWVQPKXGOCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c13-11-10(7-9(8-14-11)17(20)21)12(19)16-3-1-15(2-4-16)5-6-18/h7-8,18H,1-6H2,(H2,13,14).
What are the key properties of (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 295.30 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 104585562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).