1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one

C12H13N3O5 — CID 102741784

IUPAC1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H13N3O5/c16-8-1-2-10(15(19)20)9(7-8)12(18)14-5-3-11(17)13-4-6-14/h1-2,7,16H,3-6H2,(H,13,17)
InChIKeyNRMYDPOOJOWMTL-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.26
Rot. Bonds2

About 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one

1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one (PubChem CID 102741784) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one
PubChem CID102741784
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H13N3O5/c16-8-1-2-10(15(19)20)9(7-8)12(18)14-5-3-11(17)13-4-6-14/h1-2,7,16H,3-6H2,(H,13,17)
InChIKeyNRMYDPOOJOWMTL-UHFFFAOYSA-N
XLogP0.26
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
CID 104929759
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
(5-hydroxy-2-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 102740295
1-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 104589155
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
4-(2-chloro-5-nitropyridine-4-carbonyl)piperazin-2-one
CID 103731995
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130
1-(2-fluoropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 114037699
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one (CID 102741784) is 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CCN1.
What is the InChIKey of 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one?
The InChIKey is NRMYDPOOJOWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-8-1-2-10(15(19)20)9(7-8)12(18)14-5-3-11(17)13-4-6-14/h1-2,7,16H,3-6H2,(H,13,17).
What are the key properties of 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one?
1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one has a molecular weight of 279.25 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 102741784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).