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42268-54-2 | 2-Propenoic acid, 3-(1H-indol-3-yl)-2-nitro-, methyl ester, (Z)-
CAS No: 42268-54-2 Catalog No: AG007317 MDL No:
Product Description
Catalog Number:
AG007317
Chemical Name:
2-Propenoic acid, 3-(1H-indol-3-yl)-2-nitro-, methyl ester, (Z)-
CAS Number:
42268-54-2
Molecular Formula:
C12H10N2O4
Molecular Weight:
246.2188
IUPAC Name:
methyl 3-(1H-indol-3-yl)-2-nitroprop-2-enoate
InChI:
InChI=1S/C12H10N2O4/c1-18-12(15)11(14(16)17)6-8-7-13-10-5-3-2-4-9(8)10/h2-7,13H,1H3
InChI Key:
VPJPJUJKYXQNJD-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C/c1c[nH]c2c1cccc2)/[N+](=O)[O-]
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.064g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.222g/mol
Monoisotopic Mass:
246.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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