6-nitro-2H-chromen-2-one

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CAS Number

2725-81-7

MDL Number

MFCD00016973

Smiles

[O-][N+] (=O) c1ccc2OC (=O) C=Cc2c1

Chemical Information

6-Nitro-2-benzopyrone

CAS Number	2725-81-7
PubChem CID	75944
IUPAC Name	6-nitrochromen-2-one
Molecular Formula	C9H5NO4
Molecular Weight	191.14
XLogP	1.2
Topological Polar Surface Area	72.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	294

SMILES

C1=CC2=C(C=CC(=O)O2)C=C1[N+](=O)[O-]

InChI

InChI=1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H

InChIKey

RMERXEXZXIVNBF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2725-81-7

CID: 75944

Formula: C9H5NO4

MW: 191.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	191.14
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	191.02185764
Monoisotopic Mass	191.02185764
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	294
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR110836-01	2,2-Dimethyl-7-nitro-2H-chromen-6-amine
OR83742-01	4-Amino-3-nitro-2h-chromen-2-one
OR1051867-01	6- (Bromomethyl) -2H-chromen-2-one
OR9101	6-Methoxy-2H-chromen-2-one
OR323301	7- (Diethylamino) -3-nitro-2H-chromen-2-one
PC1011713-01	6- (trifluoromethoxy) -2H-chromen-2-one
OR471287	6-Chloro-2H-chromen-2-one
OR25861	4-hydroxy-3-nitro-2H-chromen-2-one
PC1021883	6-fluoro-2H-chromen-2-one
OR28646	6-methyl-2H-chromen-2-one

Catalog	Name
sc-268309	6-nitro-2H-chromen-2-one
DBA44804-01	3-Nitro-2H-chromen-2-one
sc-349079A	4-amino-3-nitro-2H-chromen-2-one
FA131666-01	6-Amino-2H-chromen-2-one
sc-481103	6-Bromo-2H-chromen-2-one
TRC-D258036-500MG	4,6-Dihydroxy-2H-chromen-2-one
TN9708-01	Octahydro-2H-chromen-2-one
sc-349643A	4-morpholin-4-yl-3-nitro-2H-chromen-2-one
ACA38669-01	7-Nitro-3,4-dihydro-2H-chromen-6-ylamine
YDA58940-01	6-Amino-4-methyl-2H-chromen-2-one