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88353-23-5 | 2H-1-Benzopyran-2-one, 4-[bis(2-chloroethyl)amino]-3-nitro-
CAS No: 88353-23-5 Catalog No: AG0046SM MDL No:
Product Description
Catalog Number:
AG0046SM
Chemical Name:
2H-1-Benzopyran-2-one, 4-[bis(2-chloroethyl)amino]-3-nitro-
CAS Number:
88353-23-5
Molecular Formula:
C13H12Cl2N2O4
Molecular Weight:
331.1514
IUPAC Name:
4-[bis(2-chloroethyl)amino]-3-nitrochromen-2-one
InChI:
InChI=1S/C13H12Cl2N2O4/c14-5-7-16(8-6-15)11-9-3-1-2-4-10(9)21-13(18)12(11)17(19)20/h1-4H,5-8H2
InChI Key:
DUGAQMDTFOGASM-UHFFFAOYSA-N
SMILES:
ClCCN(c1c([N+](=O)[O-])c(=O)oc2c1cccc2)CCCl
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.017g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.149g/mol
Monoisotopic Mass:
330.017g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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