6-Nitrochroman-4-one

C9H7NO4CAS 68043-53-8193.16 g/mol

Open in Covalent MOL file
OON+OO−
EtherKetoneNitro

Properties

Molecular formula
C9H7NO4
Molar mass
193.16 g/mol
Exact mass
193.0375 Da
logP
1.56Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
68043-53-8
SMILES
C1COC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
InChIKey
KUAWMWVXZMQZLD-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5H,3-4H2

Weigh it out

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

Names and synonyms

1 names
  • 6-Nitro-3,4-dihydro-2H-1-benzopyran-4-one

Work with 6-Nitrochroman-4-one

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

6-Nitroindanone24623-24-360 % similar 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-759 % similar 7-Nitro-1-tetralone40353-34-257 % similar 6-Bromo-2,3-dihydro-4H-chromen-4-one49660-57-356 % similar 5-Nitro-2,3-dihydro-1-benzofuran17403-47-355 % similar 6-Chlorochroman-4-one37674-72-955 % similar 6-Methyl-4-chromanone39513-75-255 % similar 4'-Nitrobenzo-18-crown 6-Ether53408-96-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-3 3-(3-Nitrophenyl)-2-propenoic acid555-68-0 3-(2-Nitrophenyl)-2-propenoic acid612-41-9 1-(4-Nitrophenyl)-1,2-propanedione6159-25-7 4-Nitrocinnamic acid619-89-6 trans-4-Nitrocinnamic acid882-06-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook