2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile

C13H15N3O3 — CID 62051688

IUPAC2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
SMILESCC(C#N)CN(C)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-10(7-14)8-15(2)9-13(17)11-4-3-5-12(6-11)16(18)19/h3-6,10H,8-9H2,1-2H3
InChIKeyFENJGFVGIIVXEP-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.87
Rot. Bonds6

About 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile

2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile (PubChem CID 62051688) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
PubChem CID62051688
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
SMILESCC(C#N)CN(C)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-10(7-14)8-15(2)9-13(17)11-4-3-5-12(6-11)16(18)19/h3-6,10H,8-9H2,1-2H3
InChIKeyFENJGFVGIIVXEP-UHFFFAOYSA-N
XLogP1.87
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.87
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

3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
CID 62051693
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 62035212
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
CID 62051504
3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035133
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 62029393
2-[methyl(oxan-4-ylmethyl)amino]-1-(3-nitrophenyl)ethanone
CID 63711390
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile (CID 62051688) is 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile is CC(C#N)CN(C)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile?
The InChIKey is FENJGFVGIIVXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10(7-14)8-15(2)9-13(17)11-4-3-5-12(6-11)16(18)19/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile?
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile has a molecular weight of 261.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile is sourced from PubChem (CID 62051688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).