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Home > Nitro Compounds > 20872-93-9
20872-93-9 | 4(3H)-Quinazolinone, 7-nitro-
CAS No: 20872-93-9 Catalog No: AG002JVI MDL No:MFCD00089998
Product Description
Catalog Number:
AG002JVI
Chemical Name:
4(3H)-Quinazolinone, 7-nitro-
CAS Number:
20872-93-9
Molecular Formula:
C8H5N3O3
Molecular Weight:
191.1436
MDL Number:
MFCD00089998
IUPAC Name:
7-nitro-3H-quinazolin-4-one
InChI:
InChI=1S/C8H5N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4H,(H,9,10,12)
InChI Key:
LPCJURLBTXOJHS-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c(c1)nc[nH]c2=O
NSC Number:
338201
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.033g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
191.146g/mol
Monoisotopic Mass:
191.033g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
87.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
Literature
| Title | Journal |
|---|---|
| 7-Nitro-quinazolin-4(3H)-one. | Acta crystallographica. Section E, Structure reports online 20080201 |
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