2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile

C12H13N3O3 — CID 63907786

IUPAC2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile
SMILESN#CC(N)(COc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C12H13N3O3/c13-7-12(14,9-1-2-9)8-18-11-5-3-10(4-6-11)15(16)17/h3-6,9H,1-2,8,14H2
InChIKeyRREGLQDOTCOQPL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.60
Rot. Bonds5

About 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile

2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile (PubChem CID 63907786) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile
PubChem CID63907786
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile
SMILESN#CC(N)(COc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C12H13N3O3/c13-7-12(14,9-1-2-9)8-18-11-5-3-10(4-6-11)15(16)17/h3-6,9H,1-2,8,14H2
InChIKeyRREGLQDOTCOQPL-UHFFFAOYSA-N
XLogP1.60
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893
2-amino-2-cyclopropyl-3-[2-(hydroxymethyl)phenoxy]propanenitrile
CID 63906534
cis-(1R,3S)-3-[(4-nitrophenoxy)methyl]cyclopentan-1-amine
CID 11962957
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
3-(3-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanenitrile
CID 103589353
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
2-(4-nitrophenoxy)ethyl selenocyanate
CID 155544236
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
2-(4-nitrophenoxy)ethyl formate
CID 91696305
1-[(2,2-difluorocyclopropyl)methoxy]-4-nitrobenzene
CID 67453576

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile?
The IUPAC name of 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile (CID 63907786) is 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile is N#CC(N)(COc1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile?
The InChIKey is RREGLQDOTCOQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-7-12(14,9-1-2-9)8-18-11-5-3-10(4-6-11)15(16)17/h3-6,9H,1-2,8,14H2.
What are the key properties of 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile?
2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile has a molecular weight of 247.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile is sourced from PubChem (CID 63907786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).