[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate

C11H11NO5 — CID 23199922

IUPAC[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccc(/C=C(\C)[N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-8(12(14)15)7-10-3-5-11(6-4-10)17-16-9(2)13/h3-7H,1-2H3/b8-7+
InChIKeyJWALSAXSEIPTCG-BQYQJAHWSA-N
MW237.21 g/mol
LogP2.18
Rot. Bonds4

About [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate

[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate (PubChem CID 23199922) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
PubChem CID23199922
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccc(/C=C(\C)[N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-8(12(14)15)7-10-3-5-11(6-4-10)17-16-9(2)13/h3-7H,1-2H3/b8-7+
InChIKeyJWALSAXSEIPTCG-BQYQJAHWSA-N
XLogP2.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.18
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
(4-nitrophenyl) ethaneperoxoate
CID 14923215
(4-formylphenyl) ethaneperoxoate
CID 23111518
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
2-nitroprop-1-enylbenzene
CID 12807
1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate
CID 54235317
1-(methoxymethyl)-4-(2-nitroprop-1-enyl)benzene
CID 77098903
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 12556007
1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene
CID 22406503

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate?
The IUPAC name of [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate (CID 23199922) is [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate.
What is the SMILES notation for [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate?
The canonical SMILES for [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate is CC(=O)OOc1ccc(/C=C(\C)[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate?
The InChIKey is JWALSAXSEIPTCG-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11NO5/c1-8(12(14)15)7-10-3-5-11(6-4-10)17-16-9(2)13/h3-7H,1-2H3/b8-7+.
What are the key properties of [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate?
[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate has a molecular weight of 237.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate is sourced from PubChem (CID 23199922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).