3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile

C15H19N3O3 — CID 83005736

IUPAC3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile
SMILESCC(C)Oc1cc(N(CCC#N)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-11(2)21-15-10-13(6-7-14(15)18(19)20)17(9-3-8-16)12-4-5-12/h6-7,10-12H,3-5,9H2,1-2H3
InChIKeyIJKHYJRRGRTXAV-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.26
Rot. Bonds7

About 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile

3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile (PubChem CID 83005736) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile.

Molecular Properties

Compound Name3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile
PubChem CID83005736
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile
SMILESCC(C)Oc1cc(N(CCC#N)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-11(2)21-15-10-13(6-7-14(15)18(19)20)17(9-3-8-16)12-4-5-12/h6-7,10-12H,3-5,9H2,1-2H3
InChIKeyIJKHYJRRGRTXAV-UHFFFAOYSA-N
XLogP3.26
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile?
The IUPAC name of 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile (CID 83005736) is 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile.
What is the SMILES notation for 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile?
The canonical SMILES for 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile is CC(C)Oc1cc(N(CCC#N)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile?
The InChIKey is IJKHYJRRGRTXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(2)21-15-10-13(6-7-14(15)18(19)20)17(9-3-8-16)12-4-5-12/h6-7,10-12H,3-5,9H2,1-2H3.
What are the key properties of 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile?
3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile has a molecular weight of 289.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile is sourced from PubChem (CID 83005736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).