4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile

C16H15IN4 — CID 69466609

IUPAC4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile
SMILESCc1cc(C#N)cc(I)c1N.Cc1cc(C#N)ccc1N
InChIInChI=1S/C8H7IN2.C8H8N2/c1-5-2-6(4-10)3-7(9)8(5)11;1-6-4-7(5-9)2-3-8(6)10/h2-3H,11H2,1H3;2-4H,10H2,1H3
InChIKeyKWOVNSDEOSJNGY-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.50
Rot. Bonds

About 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile

4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile (PubChem CID 69466609) has the molecular formula C16H15IN4 and a molecular weight of 390.23 g/mol. Its IUPAC name is 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile
PubChem CID69466609
Molecular FormulaC16H15IN4
Molecular Weight390.23 g/mol
Exact Mass390.03
IUPAC Name4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile
SMILESCc1cc(C#N)cc(I)c1N.Cc1cc(C#N)ccc1N
InChIInChI=1S/C8H7IN2.C8H8N2/c1-5-2-6(4-10)3-7(9)8(5)11;1-6-4-7(5-9)2-3-8(6)10/h2-3H,11H2,1H3;2-4H,10H2,1H3
InChIKeyKWOVNSDEOSJNGY-UHFFFAOYSA-N
XLogP3.50
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
3-amino-4-methylbenzonitrile;ethane
CID 145234513
4-amino-3-hydroxy-5-methylbenzonitrile
CID 131500195
3,5-diamino-4-iodobenzonitrile
CID 131292855
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
CID 81278558
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
CID 115127368
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
3-iodo-4-methoxy-5-methylbenzonitrile
CID 166637933

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile?
The IUPAC name of 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile (CID 69466609) is 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile.
What is the SMILES notation for 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile?
The canonical SMILES for 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile is Cc1cc(C#N)cc(I)c1N.Cc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile?
The InChIKey is KWOVNSDEOSJNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2.C8H8N2/c1-5-2-6(4-10)3-7(9)8(5)11;1-6-4-7(5-9)2-3-8(6)10/h2-3H,11H2,1H3;2-4H,10H2,1H3.
What are the key properties of 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile?
4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile has a molecular weight of 390.23 g/mol, XLogP of 3.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile is sourced from PubChem (CID 69466609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).