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137982-91-3 | 5H-1-Benzazepin-5-one, 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-
CAS No: 137982-91-3 Catalog No: AG0017RX MDL No:MFCD19440800
Product Description
Catalog Number:
AG0017RX
Chemical Name:
5H-1-Benzazepin-5-one, 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-
CAS Number:
137982-91-3
Molecular Formula:
C18H15ClN2O4
Molecular Weight:
358.7757
MDL Number:
MFCD19440800
IUPAC Name:
7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
InChI:
InChI=1S/C18H15ClN2O4/c1-11-9-13(21(24)25)5-6-14(11)18(23)20-8-2-3-17(22)15-10-12(19)4-7-16(15)20/h4-7,9-10H,2-3,8H2,1H3
InChI Key:
NNCRQBJNAGEBDM-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)C(=O)CCCN2C(=O)c1ccc(cc1C)[N+](=O)[O-]
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.072g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.778g/mol
Monoisotopic Mass:
358.072g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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