2-bromo-6-(3-iodo-4-methylanilino)benzonitrile

C14H10BrIN2 — CID 114257443

IUPAC2-bromo-6-(3-iodo-4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2cccc(Br)c2C#N)cc1I
InChIInChI=1S/C14H10BrIN2/c1-9-5-6-10(7-13(9)16)18-14-4-2-3-12(15)11(14)8-17/h2-7,18H,1H3
InChIKeyUKUWNIZBLLJZDO-UHFFFAOYSA-N
MW413.06 g/mol
LogP4.98
Rot. Bonds2

About 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile

2-bromo-6-(3-iodo-4-methylanilino)benzonitrile (PubChem CID 114257443) has the molecular formula C14H10BrIN2 and a molecular weight of 413.06 g/mol. Its IUPAC name is 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-iodo-4-methylanilino)benzonitrile
PubChem CID114257443
Molecular FormulaC14H10BrIN2
Molecular Weight413.06 g/mol
Exact Mass411.91
IUPAC Name2-bromo-6-(3-iodo-4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2cccc(Br)c2C#N)cc1I
InChIInChI=1S/C14H10BrIN2/c1-9-5-6-10(7-13(9)16)18-14-4-2-3-12(15)11(14)8-17/h2-7,18H,1H3
InChIKeyUKUWNIZBLLJZDO-UHFFFAOYSA-N
XLogP4.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.06
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-iodo-4-methylanilino)pyridine-2-carbonitrile
CID 114257435
2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
CID 114262114
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
3-(3-bromo-2-cyanoanilino)benzamide
CID 107811349
2-(3-bromo-4-methylanilino)benzonitrile
CID 63512186
6-(3-iodo-4-methylanilino)pyridine-2-carbonitrile
CID 114257431
2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile
CID 107802648
2-bromo-6-[(4-methyl-3-pyridinyl)amino]benzonitrile
CID 114881036
2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile
CID 114880532
2,6-dibromobenzonitrile
CID 12683209
2-bromo-6-(2-ethyl-6-methylanilino)benzonitrile
CID 114880413
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile?
The IUPAC name of 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile (CID 114257443) is 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile is Cc1ccc(Nc2cccc(Br)c2C#N)cc1I.
What is the InChIKey of 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile?
The InChIKey is UKUWNIZBLLJZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2/c1-9-5-6-10(7-13(9)16)18-14-4-2-3-12(15)11(14)8-17/h2-7,18H,1H3.
What are the key properties of 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile?
2-bromo-6-(3-iodo-4-methylanilino)benzonitrile has a molecular weight of 413.06 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-iodo-4-methylanilino)benzonitrile is sourced from PubChem (CID 114257443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).