4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one

C11H13N5O4 — CID 104588423

IUPAC4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H13N5O4/c12-10-8(4-7(5-14-10)16(19)20)11(18)15-3-1-2-13-9(17)6-15/h4-5H,1-3,6H2,(H2,12,14)(H,13,17)
InChIKeyQIFJQDBXKHBCLH-UHFFFAOYSA-N
MW279.26 g/mol
LogP-0.47
Rot. Bonds2

About 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one

4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 104588423) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one
PubChem CID104588423
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H13N5O4/c12-10-8(4-7(5-14-10)16(19)20)11(18)15-3-1-2-13-9(17)6-15/h4-5H,1-3,6H2,(H2,12,14)(H,13,17)
InChIKeyQIFJQDBXKHBCLH-UHFFFAOYSA-N
XLogP-0.47
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-0.47
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

4-(2-amino-5-nitropyridine-3-carbonyl)piperazin-2-one
CID 104585508
(2-amino-5-nitro-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 13063489
1-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 104589155
4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
CID 65361597
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 104585562
(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
4-(2-chloro-5-nitropyridine-4-carbonyl)piperazin-2-one
CID 103731995
4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
CID 65360971
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 62896264

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one (CID 104588423) is 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one is Nc1ncc([N+](=O)[O-])cc1C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is QIFJQDBXKHBCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c12-10-8(4-7(5-14-10)16(19)20)11(18)15-3-1-2-13-9(17)6-15/h4-5H,1-3,6H2,(H2,12,14)(H,13,17).
What are the key properties of 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one?
4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 279.26 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 104588423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).