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78695-90-6 | ETHYL 7-CARBAMOYL-2-METHYLIDENE-1,4,5,8-TETRAZABICYCLO[4.3.0]NONA-3,6,8-TRIENE-3-CARBOXYLATE
CAS No: 78695-90-6 Catalog No: AG005JWU MDL No:
Product Description
Catalog Number:
AG005JWU
Chemical Name:
ETHYL 7-CARBAMOYL-2-METHYLIDENE-1,4,5,8-TETRAZABICYCLO[4.3.0]NONA-3,6,8-TRIENE-3-CARBOXYLATE
CAS Number:
78695-90-6
Molecular Formula:
C10H11N5O3
Molecular Weight:
249.2260
IUPAC Name:
ethyl 8-carbamoyl-4-methylidene-1H-imidazo[5,1-c][1,2,4]triazine-3-carboxylate
InChI:
InChI=1S/C10H11N5O3/c1-3-18-10(17)6-5(2)15-4-12-7(8(11)16)9(15)14-13-6/h4,14H,2-3H2,1H3,(H2,11,16)
InChI Key:
QGKHCVGKVMCZNG-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1n[nH]c2n(c1=C)cnc2C(=O)N
NSC Number:
330467
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.086g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
249.23g/mol
Monoisotopic Mass:
249.086g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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