4-Hydroxy-3-nitrocoumarin

C₉H₅NO₅CAS 20261-31-8207.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₅NO₅
Molar mass: 207.14 g/mol
Exact mass: 207.0168 Da
logP: 1.41Crippen estimate
Polar surface area: 93.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed97.5% of notifiers

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

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number

20261-31-8

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)[N+](=O)[O-])O

InChIKey

NZQAQAUWFHMVEM-UHFFFAOYSA-N

InChI

InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H

Weigh it out

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

Work with 4-Hydroxy-3-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

4-Chloro-3-nitrocoumarin38464-20-966 % similar Dicoumarol66-76-254 % similar (±)-Acenocoumarol152-72-749 % similar 3-Nitrodibenzofuran5410-97-945 % similar Martius yellow605-69-644 % similar 1-Nitro-2-naphthol550-60-743 % similar 2-Nitro-1-naphthalenol607-24-943 % similar Phenprocoumon435-97-243 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Nitrobenzofuran-2-carboxylic acid10242-12-3 4-Carboxylic-isatoic anhydride77423-14-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook