NQ301

CAT: 0127-BUP10636-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10636-05Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

130089-98-4

Purity

=98%

Smiles

CC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1

Chemical Information

2-[(4-Acetylphenyl)amino]-3-chloro-1,4-naphthalenedione

CAS Number	130089-98-4
PubChem CID	781109
IUPAC Name	2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione
Molecular Formula	C18H12ClNO3
Molecular Weight	325.7
XLogP	2.9
Topological Polar Surface Area	63.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	561

SMILES

CC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

InChI

InChI=1S/C18H12ClNO3/c1-10(21)11-6-8-12(9-7-11)20-16-15(19)17(22)13-4-2-3-5-14(13)18(16)23/h2-9,20H,1H3

InChIKey

LSQZKIQSQHZVQS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 130089-98-4

CID: 781109

Formula: C18H12ClNO3

MW: 325.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	325.7
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	325.0505709
Monoisotopic Mass	325.0505709
Topological Polar Surface Area	63.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	561
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes