[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C14H17N3O4 — CID 115549246

IUPAC[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCNc1cccc(C(=O)N2CC3CCC(C2)O3)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-15-12-4-2-3-11(13(12)17(19)20)14(18)16-7-9-5-6-10(8-16)21-9/h2-4,9-10,15H,5-8H2,1H3
InChIKeyTUOTZNQAWRHPOP-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.64
Rot. Bonds3

About [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 115549246) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID115549246
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCNc1cccc(C(=O)N2CC3CCC(C2)O3)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-15-12-4-2-3-11(13(12)17(19)20)14(18)16-7-9-5-6-10(8-16)21-9/h2-4,9-10,15H,5-8H2,1H3
InChIKeyTUOTZNQAWRHPOP-UHFFFAOYSA-N
XLogP1.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
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

[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215
[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115548083
[5-methyl-2-(methylamino)phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66370710
3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one
CID 115549047
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
[2-(2-aminoethyl)phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371214
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540639
(2-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371651
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 115549246) is [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is CNc1cccc(C(=O)N2CC3CCC(C2)O3)c1[N+](=O)[O-].
What is the InChIKey of [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is TUOTZNQAWRHPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-15-12-4-2-3-11(13(12)17(19)20)14(18)16-7-9-5-6-10(8-16)21-9/h2-4,9-10,15H,5-8H2,1H3.
What are the key properties of [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 291.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 115549246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).