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Home > Nitro Compounds > 16994-04-0
16994-04-0 | 3-nitrobicyclo[4.2.0]octa-1(6),2,4-triene-8-carbonitrile
CAS No: 16994-04-0 Catalog No: AG00JQP3 MDL No:
Product Description
Catalog Number:
AG00JQP3
Chemical Name:
3-nitrobicyclo[4.2.0]octa-1(6),2,4-triene-8-carbonitrile
CAS Number:
16994-04-0
Molecular Formula:
C9H6N2O2
Molecular Weight:
174.1561
IUPAC Name:
4-nitrobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
InChI:
InChI=1S/C9H6N2O2/c10-5-7-3-6-1-2-8(11(12)13)4-9(6)7/h1-2,4,7H,3H2
InChI Key:
WARXDDCYMKLEEL-UHFFFAOYSA-N
SMILES:
N#CC1Cc2c1cc(cc2)[N+](=O)[O-]
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.159g/mol
Monoisotopic Mass:
174.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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