JH-RE-06

CAT: 0607-BA3978-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3978-10Size:10 mg

Selected

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

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CAS Number

1361227-90-8

Form

A solid

Molecular Formula

C20H16Cl3N3O4

Molecular Weight

468.72

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

8-chloro-2-(2,4-dichloroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one

CAS Number	1361227-90-8
PubChem CID	70691604
IUPAC Name	8-chloro-2-(2,4-dichloroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one
Molecular Formula	C20H16Cl3N3O4
Molecular Weight	468.7
XLogP	6.7
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	739

SMILES

CC(C)CC(=O)C1=C(NC2=C(C=CC(=C2C1=O)[N+](=O)[O-])Cl)NC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C20H16Cl3N3O4/c1-9(2)7-15(27)17-19(28)16-14(26(29)30)6-4-11(22)18(16)25-20(17)24-13-5-3-10(21)8-12(13)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25,28)

InChIKey

LRTXIQCBQIKIOH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1361227-90-8

CID: 70691604

Formula: C20H16Cl3N3O4

MW: 468.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	468.7
XLogP3	6.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	467.020639
Monoisotopic Mass	467.020639
Topological Polar Surface Area	104 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	739
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