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Home > Aldehydes > 2044773-94-4
2044773-94-4 | 3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1H-pyrazole-4-carbaldehyde
CAS No: 2044773-94-4 Catalog No: AG01B6PO MDL No:MFCD30486633
Product Description
Catalog Number:
AG01B6PO
Chemical Name:
3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1H-pyrazole-4-carbaldehyde
CAS Number:
2044773-94-4
Molecular Formula:
C13H9N3O3
Molecular Weight:
255.2289
MDL Number:
MFCD30486633
IUPAC Name:
5-[(1,3-dioxoisoindol-2-yl)methyl]-1H-pyrazole-4-carbaldehyde
InChI:
InChI=1S/C13H9N3O3/c17-7-8-5-14-15-11(8)6-16-12(18)9-3-1-2-4-10(9)13(16)19/h1-5,7H,6H2,(H,14,15)
InChI Key:
NXEFSPKGGSDDMN-UHFFFAOYSA-N
SMILES:
O=Cc1c[nH]nc1CN1C(=O)c2c(C1=O)cccc2
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.064g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.233g/mol
Monoisotopic Mass:
255.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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