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Home > Nitro Compounds > 101001-06-3
101001-06-3 | (3E)-3-[(4-nitrophenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one
CAS No: 101001-06-3 Catalog No: AG00IWLX MDL No:MFCD00491020
Product Description
Catalog Number:
AG00IWLX
Chemical Name:
(3E)-3-[(4-nitrophenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one
CAS Number:
101001-06-3
Molecular Formula:
C16H11NO4
Molecular Weight:
281.2628
MDL Number:
MFCD00491020
IUPAC Name:
3-[(4-nitrophenyl)methylidene]chromen-4-one
InChI:
InChI=1S/C16H11NO4/c18-16-12(10-21-15-4-2-1-3-14(15)16)9-11-5-7-13(8-6-11)17(19)20/h1-9H,10H2
InChI Key:
ZBDDYTVOLUGPBT-UHFFFAOYSA-N
SMILES:
O=C1/C(=C/c2ccc(cc2)[N+](=O)[O-])/COc2c1cccc2
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.267g/mol
Monoisotopic Mass:
281.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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