2-iodo-3-nitro-5-sulfanylbenzonitrile

C7H3IN2O2S — CID 171026596

IUPAC2-iodo-3-nitro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)cc([N+](=O)[O-])c1I
InChIInChI=1S/C7H3IN2O2S/c8-7-4(3-9)1-5(13)2-6(7)10(11)12/h1-2,13H
InChIKeyXGWNCKWGQYJYLM-UHFFFAOYSA-N
MW306.08 g/mol
LogP2.36
Rot. Bonds1

About 2-iodo-3-nitro-5-sulfanylbenzonitrile

2-iodo-3-nitro-5-sulfanylbenzonitrile (PubChem CID 171026596) has the molecular formula C7H3IN2O2S and a molecular weight of 306.08 g/mol. Its IUPAC name is 2-iodo-3-nitro-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-iodo-3-nitro-5-sulfanylbenzonitrile
PubChem CID171026596
Molecular FormulaC7H3IN2O2S
Molecular Weight306.08 g/mol
Exact Mass305.90
IUPAC Name2-iodo-3-nitro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)cc([N+](=O)[O-])c1I
InChIInChI=1S/C7H3IN2O2S/c8-7-4(3-9)1-5(13)2-6(7)10(11)12/h1-2,13H
InChIKeyXGWNCKWGQYJYLM-UHFFFAOYSA-N
XLogP2.36
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-nitro-5-sulfanylbenzonitrile
CID 171012348
6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
3-nitro-2-sulfanylbenzonitrile
CID 91874106
2-iodo-1,3,4,5-tetranitrobenzene
CID 13333982
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile
CID 131592585
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854
3-(chloromethyl)-2-iodo-5-nitrobenzonitrile
CID 171019663
3-iodo-4-nitro-1-benzothiophene-6-thiol
CID 131150656

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-nitro-5-sulfanylbenzonitrile?
The IUPAC name of 2-iodo-3-nitro-5-sulfanylbenzonitrile (CID 171026596) is 2-iodo-3-nitro-5-sulfanylbenzonitrile.
What is the SMILES notation for 2-iodo-3-nitro-5-sulfanylbenzonitrile?
The canonical SMILES for 2-iodo-3-nitro-5-sulfanylbenzonitrile is N#Cc1cc(S)cc([N+](=O)[O-])c1I.
What is the InChIKey of 2-iodo-3-nitro-5-sulfanylbenzonitrile?
The InChIKey is XGWNCKWGQYJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3IN2O2S/c8-7-4(3-9)1-5(13)2-6(7)10(11)12/h1-2,13H.
What are the key properties of 2-iodo-3-nitro-5-sulfanylbenzonitrile?
2-iodo-3-nitro-5-sulfanylbenzonitrile has a molecular weight of 306.08 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-nitro-5-sulfanylbenzonitrile is sourced from PubChem (CID 171026596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).