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234751-00-9 | Benzoic acid, 4-[(2-methylpropyl)amino]-3-nitro-, methyl ester
CAS No: 234751-00-9 Catalog No: AG002NCN MDL No:
Product Description
Catalog Number:
AG002NCN
Chemical Name:
Benzoic acid, 4-[(2-methylpropyl)amino]-3-nitro-, methyl ester
CAS Number:
234751-00-9
Molecular Formula:
C12H16N2O4
Molecular Weight:
252.2664
IUPAC Name:
methyl 4-(2-methylpropylamino)-3-nitrobenzoate
InChI:
InChI=1S/C12H16N2O4/c1-8(2)7-13-10-5-4-9(12(15)18-3)6-11(10)14(16)17/h4-6,8,13H,7H2,1-3H3
InChI Key:
OCDFGCSEERXHCB-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])NCC(C)C
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.111g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.27g/mol
Monoisotopic Mass:
252.111g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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