(4-amino-2-cyanophenyl) ethaneperoxoate

C9H8N2O3 — CID 87651236

IUPAC(4-amino-2-cyanophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(N)cc1C#N
InChIInChI=1S/C9H8N2O3/c1-6(12)13-14-9-3-2-8(11)4-7(9)5-10/h2-4H,11H2,1H3
InChIKeyUHFUVIADHRVZRM-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.00
Rot. Bonds2

About (4-amino-2-cyanophenyl) ethaneperoxoate

(4-amino-2-cyanophenyl) ethaneperoxoate (PubChem CID 87651236) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is (4-amino-2-cyanophenyl) ethaneperoxoate.

Molecular Properties

Compound Name(4-amino-2-cyanophenyl) ethaneperoxoate
PubChem CID87651236
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name(4-amino-2-cyanophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(N)cc1C#N
InChIInChI=1S/C9H8N2O3/c1-6(12)13-14-9-3-2-8(11)4-7(9)5-10/h2-4H,11H2,1H3
InChIKeyUHFUVIADHRVZRM-UHFFFAOYSA-N
XLogP1.00
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
(3-cyano-2-methylphenyl) ethaneperoxoate
CID 87802063
2-(2-acetyl-4-aminophenoxy)-4-chlorobenzonitrile
CID 116541510
3-(4-amino-2-cyanophenoxy)-N-ethylpropanamide
CID 55061966
2-(4-amino-2-cyanophenoxy)-N-propylacetamide
CID 61268284
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
2-(4-amino-2-cyanophenoxy)-N-propylpropanamide
CID 61268838
2-(4-amino-2-cyanophenoxy)-N-cyclopropylpropanamide
CID 61269208
3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 62623218
[4-(4-amino-2-cyanophenoxy)phenyl]carbamic acid
CID 69333705
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-cyanophenyl) ethaneperoxoate?
The IUPAC name of (4-amino-2-cyanophenyl) ethaneperoxoate (CID 87651236) is (4-amino-2-cyanophenyl) ethaneperoxoate.
What is the SMILES notation for (4-amino-2-cyanophenyl) ethaneperoxoate?
The canonical SMILES for (4-amino-2-cyanophenyl) ethaneperoxoate is CC(=O)OOc1ccc(N)cc1C#N.
What is the InChIKey of (4-amino-2-cyanophenyl) ethaneperoxoate?
The InChIKey is UHFUVIADHRVZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-6(12)13-14-9-3-2-8(11)4-7(9)5-10/h2-4H,11H2,1H3.
What are the key properties of (4-amino-2-cyanophenyl) ethaneperoxoate?
(4-amino-2-cyanophenyl) ethaneperoxoate has a molecular weight of 192.17 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-cyanophenyl) ethaneperoxoate is sourced from PubChem (CID 87651236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).