2-Iodo-1,3-dinitrobenzene

CAT: 0926-BBA51642-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-BBA51642-01Size:100 mg

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CAS Number

26516-42-7

MDL Number

MFCD29762765

Smiles

C1=CC (=C (C (=C1) [N+] (=O) [O-]) I) [N+] (=O) [O-]

Molecular Formula

C6H3IN2O4

Molecular Weight

294 g/mol

Controlled

Chemical Information

2-Iodo-1,3-dinitrobenzene

CAS Number	26516-42-7
PubChem CID	14571184
IUPAC Name	2-iodo-1,3-dinitrobenzene
Molecular Formula	C6H3IN2O4
Molecular Weight	294.00
XLogP	2.4
Topological Polar Surface Area	91.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	202

SMILES

C1=CC(=C(C(=C1)[N+](=O)[O-])I)[N+](=O)[O-]

InChI

InChI=1S/C6H3IN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H

InChIKey

PYNOEYZGLYTFIP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 26516-42-7

CID: 14571184

Formula: C6H3IN2O4

MW: 294.00

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	294.00
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	293.91375
Monoisotopic Mass	293.91375
Topological Polar Surface Area	91.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202
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

Catalog	Name
FI03051-01	1-Iodo-3,5-dinitrobenzene
FD34404-01	1,2-Dinitrobenzene
TAA90550-01	2-Chloro-1-methyl-3,5-dinitrobenzene
DAA01338-01	1- (Bromomethyl) -2,4-dinitrobenzene
CAA30016-01	3,6-Dinitrobenzene-1,2-dicarboxylic acid
MFA57075-01	1- (Bromomethyl) -3,5-dinitrobenzene
FC00367-01	1-Chloro-2,6-dinitrobenzene
AAA61916-01	2-Chloro-1,4-dinitrobenzene
FB10851-01	1-Bromo-2,4-dinitrobenzene
CAA21896-01	2,4-Dinitrobenzene-1-thiol