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

C13H15N3O3 — CID 62035133

IUPAC3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
SMILESCCN(CCC#N)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-2-15(8-4-7-14)10-13(17)11-5-3-6-12(9-11)16(18)19/h3,5-6,9H,2,4,8,10H2,1H3
InChIKeyHJZALEGEDHGAOU-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.01
Rot. Bonds7

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

3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile (PubChem CID 62035133) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
PubChem CID62035133
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
SMILESCCN(CCC#N)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-2-15(8-4-7-14)10-13(17)11-5-3-6-12(9-11)16(18)19/h3,5-6,9H,2,4,8,10H2,1H3
InChIKeyHJZALEGEDHGAOU-UHFFFAOYSA-N
XLogP2.01
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.01
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-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
CID 43219886
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 62029393
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile (CID 62035133) is 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile is CCN(CCC#N)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile?
The InChIKey is HJZALEGEDHGAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-15(8-4-7-14)10-13(17)11-5-3-6-12(9-11)16(18)19/h3,5-6,9H,2,4,8,10H2,1H3.
What are the key properties of 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile?
3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile has a molecular weight of 261.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile is sourced from PubChem (CID 62035133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).