m-(2-Nitro-1-propenyl)phenol

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Basic information

CAS: 61131-60-0
Standard SMILES: CC(=Cc1cccc(O)c1)[N+](=O)[O-]
InChIKey: PSRIKSDCVRDVKZ-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Names & identifiers

Preferred name: m-(2-Nitro-1-propenyl)phenol
IUPAC: 3-(2-nitroprop-1-enyl)phenol

Names & synonyms

m-(2-Nitro-1-propenyl)phenol61131-60-03-(2-NITROPROP-1-EN-1-YL)PHENOL3-(2-Nitro-1-propen-1-yl)phenolSCHEMBL2748049DTXSID001303308AKOS017433805SY471204DB-319727NS00052837

Database identifiers

CAS: 61131-60-0
PubChem CID: 3017233
DTXSID: DTXSID001303308
EC Number: 262-619-4

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 219

Related reactions

2 records

New reaction record

HRID 102852As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 2349558As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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