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Home > Nitro Compounds > 521313-27-9
521313-27-9 | 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-3,4-dihydro-2H-1,3-benzoxazine-2,4-dione
CAS No: 521313-27-9 Catalog No: AG00IOYF MDL No:MFCD07021406
Product Description
Catalog Number:
AG00IOYF
Chemical Name:
3-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-3,4-dihydro-2H-1,3-benzoxazine-2,4-dione
CAS Number:
521313-27-9
Molecular Formula:
C18H16N2O7
Molecular Weight:
372.3288
MDL Number:
MFCD07021406
IUPAC Name:
3-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-1,3-benzoxazine-2,4-dione
InChI:
InChI=1S/C18H16N2O7/c1-25-15-5-3-11(9-16(15)26-2)7-8-19-17(21)13-10-12(20(23)24)4-6-14(13)27-18(19)22/h3-6,9-10H,7-8H2,1-2H3
InChI Key:
JYQJQJOCZNYZDL-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1OC)CCn1c(=O)oc2c(c1=O)cc(cc2)[N+](=O)[O-]
Properties
Complexity:
579
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372.096g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
372.333g/mol
Monoisotopic Mass:
372.096g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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