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128429-03-8 | Benzoic acid, 3-nitro-4-(propylamino)-, methyl ester
CAS No: 128429-03-8 Catalog No: AG000Y3D MDL No:MFCD17171059
Product Description
Catalog Number:
AG000Y3D
Chemical Name:
Benzoic acid, 3-nitro-4-(propylamino)-, methyl ester
CAS Number:
128429-03-8
Molecular Formula:
C11H14N2O4
Molecular Weight:
238.2399
MDL Number:
MFCD17171059
IUPAC Name:
methyl 3-nitro-4-(propylamino)benzoate
InChI:
InChI=1S/C11H14N2O4/c1-3-6-12-9-5-4-8(11(14)17-2)7-10(9)13(15)16/h4-5,7,12H,3,6H2,1-2H3
InChI Key:
YNIMKYLYDRQUQA-UHFFFAOYSA-N
SMILES:
CCCNc1ccc(cc1[N+](=O)[O-])C(=O)OC
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.095g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.243g/mol
Monoisotopic Mass:
238.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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