2-Iodo-3-methoxybenzonitrile

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CAS Number

490039-70-8

MDL Number

MFCD18904963

Smiles

C1cc (c (c (c1) C#N) I) OC

Chemical Information

2-Iodo-3-methoxybenzonitrile

CAS Number	490039-70-8
PubChem CID	11108034
IUPAC Name	2-iodo-3-methoxybenzonitrile
Molecular Formula	C8H6INO
Molecular Weight	259.04
XLogP	2.3
Topological Polar Surface Area	33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	174

SMILES

COC1=CC=CC(=C1I)C#N

InChI

InChI=1S/C8H6INO/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4H,1H3

InChIKey

RHXZAKBIPOVXMX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 490039-70-8

CID: 11108034

Formula: C8H6INO

MW: 259.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	259.04
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	258.94941
Monoisotopic Mass	258.94941
Topological Polar Surface Area	33 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	174
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
OR401038	3-Iodo-2-methoxybenzonitrile
OR401034-01	2-Iodo-4-methoxybenzonitrile
OR401046	4-Iodo-2-methoxybenzonitrile
OR400047-01	5-Iodo-2-methoxybenzonitrile
OR1093646	2-iodo-5-methoxybenzonitrile
OR1097761-01	3-Iodo-5-methoxybenzonitrile
OR400161-01	2-Iodo-6-methoxybenzonitrile
OR63028-01	3-Iodo-4-methoxybenzonitrile
OR401050	4-Iodo-3-methoxybenzonitrile
PC1015995-01	2-Fluoro-3-iodo-6-methoxybenzonitrile

Catalog	Name
FI70394-01	5-Iodo-2-methoxybenzonitrile
JIB90745-01	4-Hydroxy-3-iodo-5-methoxybenzonitrile
AEB71812-01	3-Chloro-2-methoxybenzonitrile
JH436902	2-Hydroxy-3-methoxybenzonitrile
sc-298435	2-Fluoro-3-methoxybenzonitrile
425836	3-Formyl-2-methoxybenzonitrile
415023-01	2-Amino-3-methoxybenzonitrile
sc-231498	3-Bromo-2-methoxybenzonitrile
AEB71810-01	3-Amino-2-methoxybenzonitrile
sc-230115	2-Chloro-3-methoxybenzonitrile