azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone

C14H19N3O3 — CID 115936404

IUPACazepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1c(C(=O)N2CCCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-15-13-11(7-6-8-12(13)17(19)20)14(18)16-9-4-2-3-5-10-16/h6-8,15H,2-5,9-10H2,1H3
InChIKeyURZVKEHHVVUEEU-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.65
Rot. Bonds3

About azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone

azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone (PubChem CID 115936404) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
PubChem CID115936404
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameazepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1c(C(=O)N2CCCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-15-13-11(7-6-8-12(13)17(19)20)14(18)16-9-4-2-3-5-10-16/h6-8,15H,2-5,9-10H2,1H3
InChIKeyURZVKEHHVVUEEU-UHFFFAOYSA-N
XLogP2.65
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.65
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

[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
CID 115936406
(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115936951
4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
CID 115936878
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385
(3,3-dimethylpiperidin-1-yl)-(2-hydrazinyl-3-nitrophenyl)methanone
CID 115937192
(2-hydrazinyl-3-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 115937034
[2-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 115936436

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone?
The IUPAC name of azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone (CID 115936404) is azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone?
The canonical SMILES for azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone is CNc1c(C(=O)N2CCCCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone?
The InChIKey is URZVKEHHVVUEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-15-13-11(7-6-8-12(13)17(19)20)14(18)16-9-4-2-3-5-10-16/h6-8,15H,2-5,9-10H2,1H3.
What are the key properties of azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone?
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone has a molecular weight of 277.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 115936404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).