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125600-42-2 | Benzenamine, 2-ethynyl-4-nitro-
CAS No: 125600-42-2 Catalog No: AG000NY9 MDL No:MFCD22570367
Product Description
Catalog Number:
AG000NY9
Chemical Name:
Benzenamine, 2-ethynyl-4-nitro-
CAS Number:
125600-42-2
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD22570367
IUPAC Name:
2-ethynyl-4-nitroaniline
InChI:
InChI=1S/C8H6N2O2/c1-2-6-5-7(10(11)12)3-4-8(6)9/h1,3-5H,9H2
InChI Key:
AOFBHHWRKCIHLV-UHFFFAOYSA-N
SMILES:
C#Cc1cc(ccc1N)[N+](=O)[O-]
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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