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1003858-65-8 | Benzenamine, 2-ethynyl-5-methyl-4-nitro-
CAS No: 1003858-65-8 Catalog No: AG0001UR MDL No:
Product Description
Catalog Number:
AG0001UR
Chemical Name:
Benzenamine, 2-ethynyl-5-methyl-4-nitro-
CAS Number:
1003858-65-8
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
IUPAC Name:
2-ethynyl-5-methyl-4-nitroaniline
InChI:
InChI=1S/C9H8N2O2/c1-3-7-5-9(11(12)13)6(2)4-8(7)10/h1,4-5H,10H2,2H3
InChI Key:
ROMDUBKKALNQEQ-UHFFFAOYSA-N
SMILES:
C#Cc1cc([N+](=O)[O-])c(cc1N)C
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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