azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone

C13H16N2O4 — CID 102740374

IUPACazepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
SMILESO=C(c1cc(O)ccc1[N+](=O)[O-])N1CCCCCC1
InChIInChI=1S/C13H16N2O4/c16-10-5-6-12(15(18)19)11(9-10)13(17)14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8H2
InChIKeyNKPUNOCFVDYNDH-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.32
Rot. Bonds2

About azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone

azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone (PubChem CID 102740374) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
PubChem CID102740374
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameazepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
SMILESO=C(c1cc(O)ccc1[N+](=O)[O-])N1CCCCCC1
InChIInChI=1S/C13H16N2O4/c16-10-5-6-12(15(18)19)11(9-10)13(17)14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8H2
InChIKeyNKPUNOCFVDYNDH-UHFFFAOYSA-N
XLogP2.32
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(5-hydroxy-2-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 102740295
1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one
CID 102741784
5-hydroxy-2-nitro-N-piperidin-1-ylbenzamide
CID 107076391
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
1-(5-hydroxy-2-nitrobenzoyl)piperidine-2-carboxamide
CID 102741575
5-hydroxy-2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 107076483
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone?
The IUPAC name of azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone (CID 102740374) is azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone.
What is the SMILES notation for azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone?
The canonical SMILES for azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone is O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone?
The InChIKey is NKPUNOCFVDYNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-10-5-6-12(15(18)19)11(9-10)13(17)14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8H2.
What are the key properties of azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone?
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone is sourced from PubChem (CID 102740374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).