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1024796-70-0 | (2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CAS No: 1024796-70-0 Catalog No: AG00ITDG MDL No:MFCD00170966
Product Description
Catalog Number:
AG00ITDG
Chemical Name:
(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CAS Number:
1024796-70-0
Molecular Formula:
C14H14N2O4
Molecular Weight:
274.2720
MDL Number:
MFCD00170966
IUPAC Name:
2-[(4-hydroxy-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
InChI:
InChI=1S/C14H14N2O4/c1-14(2,3)13(18)10(8-15)6-9-4-5-12(17)11(7-9)16(19)20/h4-7,17H,1-3H3
InChI Key:
LTOHYJLVSKGKHN-UHFFFAOYSA-N
SMILES:
N#C/C(=C/c1ccc(c(c1)[N+](=O)[O-])O)/C(=O)C(C)(C)C
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.095g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.276g/mol
Monoisotopic Mass:
274.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.4
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