Iodoantipyrine

CAT: 0926-FI65044-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FI65044-01Size:5 g

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

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CAS Number

129-81-7

MDL Number

MFCD00040720

Smiles

CC1=C (C (=O) N (N1C) C2=CC=CC=C2) I

Molecular Formula

C11H11IN2O

Molecular Weight

314.12 g/mol

Controlled

Chemical Information

4-Iodoantipyrine

CAS Number	129-81-7
PubChem CID	8522
IUPAC Name	4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one
Molecular Formula	C11H11IN2O
Molecular Weight	314.12
XLogP	1.3
Topological Polar Surface Area	23.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	308

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)I

InChI

InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3

InChIKey

ZZOBLCHCPLOXCE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 129-81-7

CID: 8522

Formula: C11H11IN2O

MW: 314.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.12
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	313.99161
Monoisotopic Mass	313.99161
Topological Polar Surface Area	23.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	308
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