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123685-36-9 | 4(3H)-Quinazolinone, 2-amino-6-[[(4-nitrophenyl)-2-propyn-1-ylamino]methyl]-
CAS No: 123685-36-9 Catalog No: AG000KXH MDL No:
Product Description
Catalog Number:
AG000KXH
Chemical Name:
4(3H)-Quinazolinone, 2-amino-6-[[(4-nitrophenyl)-2-propyn-1-ylamino]methyl]-
CAS Number:
123685-36-9
Molecular Formula:
C18H15N5O3
Molecular Weight:
349.3434
IUPAC Name:
2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
InChI:
InChI=1S/C18H15N5O3/c1-2-9-22(13-4-6-14(7-5-13)23(25)26)11-12-3-8-16-15(10-12)17(24)21-18(19)20-16/h1,3-8,10H,9,11H2,(H3,19,20,21,24)
InChI Key:
MNUZJESDLXCPRG-UHFFFAOYSA-N
SMILES:
C#CCN(c1ccc(cc1)[N+](=O)[O-])Cc1ccc2c(c1)c(=O)[nH]c(n2)N
Properties
Complexity:
627
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.117g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
349.35g/mol
Monoisotopic Mass:
349.117g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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