2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone

C13H16N2O4 — CID 82742955

IUPAC2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone
SMILESCN(CC(=O)c1ccc([N+](=O)[O-])cc1)C1CCOC1
InChIInChI=1S/C13H16N2O4/c1-14(12-6-7-19-9-12)8-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3
InChIKeyAMNDUWVMARXMCO-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds5

About 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone

2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone (PubChem CID 82742955) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone
PubChem CID82742955
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone
SMILESCN(CC(=O)c1ccc([N+](=O)[O-])cc1)C1CCOC1
InChIInChI=1S/C13H16N2O4/c1-14(12-6-7-19-9-12)8-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3
InChIKeyAMNDUWVMARXMCO-UHFFFAOYSA-N
XLogP1.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
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

2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
2-[cyclopentyl(2-hydroxyethyl)amino]-1-(4-nitrophenyl)ethanone
CID 62035507
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
2-(ethylamino)-N-methyl-5-nitro-N-(oxolan-3-yl)benzamide
CID 82734470
2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone
CID 63711390
2-[cyclopropyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795012
1-(3-fluoro-4-methylphenyl)-3-[methyl(oxolan-3-yl)amino]propan-1-one
CID 82744240
N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
CID 106916511
1-(4-bromophenyl)-2-[cyclopropyl(methyl)amino]ethanone
CID 43795016
2-[cyclopentyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795211

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone (CID 82742955) is 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone is CN(CC(=O)c1ccc([N+](=O)[O-])cc1)C1CCOC1.
What is the InChIKey of 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone?
The InChIKey is AMNDUWVMARXMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-14(12-6-7-19-9-12)8-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone?
2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone has a molecular weight of 264.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 82742955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).