6-Nitrocoumarin

C9H5NO4CAS 2725-81-7191.14 g/mol

Open in Covalent MOL file
ON+OO−O
Nitro

Properties

Molecular formula
C9H5NO4
Molar mass
191.14 g/mol
Exact mass
191.0219 Da
Melting point
173 °C
logP
1.70Crippen estimate
Polar surface area
73.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
2725-81-7
SMILES
O=c1ccc2cc([N+](=O)[O-])ccc2o1
InChIKey
RMERXEXZXIVNBF-UHFFFAOYSA-N
InChI
InChI=1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 2H-1-Benzopyran-2-one, 6-nitro-
  • Coumarin, 6-nitro-
  • 6-Nitro-2H-1-benzopyran-2-one
  • NSC 46626
  • 6-Nitro-2H-chromen-2-one
  • 6-Nitro-2-benzopyrone

Work with 6-Nitrocoumarin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Nitronaphthalene581-89-553 % similar 5-Nitrobenzofuran-2-carboxylic acid10242-12-352 % similar 2-Acetyl-5-nitrobenzo[B]furan23136-39-252 % similar 2-Butyl-5-nitrobenzofuran133238-87-650 % similar 6-Hydroxycoumarin6093-68-150 % similar 6-Methylcoumarin92-48-850 % similar 6-Nitroindole4769-96-448 % similar 6-Formaldehydecoumarin51690-26-748 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dioxoindoline-7-carboxylic acid25128-35-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook