3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile

C13H17N3O2 — CID 60661505

IUPAC3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O2/c1-11(2)10-15(9-5-8-14)12-6-3-4-7-13(12)16(17)18/h3-4,6-7,11H,5,9-10H2,1-2H3
InChIKeyWEEUGVONCIXPBP-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.97
Rot. Bonds6

About 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile

3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile (PubChem CID 60661505) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
PubChem CID60661505
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O2/c1-11(2)10-15(9-5-8-14)12-6-3-4-7-13(12)16(17)18/h3-4,6-7,11H,5,9-10H2,1-2H3
InChIKeyWEEUGVONCIXPBP-UHFFFAOYSA-N
XLogP2.97
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
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

3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
CID 103958768
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
3-[(2-hydrazinyl-3-nitrophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 107352895
N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
CID 62020510
3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile
CID 54790474
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile
CID 130331335

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The IUPAC name of 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile (CID 60661505) is 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The canonical SMILES for 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile is CC(C)CN(CCC#N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The InChIKey is WEEUGVONCIXPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-11(2)10-15(9-5-8-14)12-6-3-4-7-13(12)16(17)18/h3-4,6-7,11H,5,9-10H2,1-2H3.
What are the key properties of 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile has a molecular weight of 247.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile is sourced from PubChem (CID 60661505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).