3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile

C14H7BrIN3O — CID 107280446

IUPAC3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile
SMILESN#Cc1cc(N)c(Oc2ccc(C#N)c(Br)c2)c(I)c1
InChIInChI=1S/C14H7BrIN3O/c15-11-5-10(2-1-9(11)7-18)20-14-12(16)3-8(6-17)4-13(14)19/h1-5H,19H2
InChIKeyRCFQBIHZXNHVCI-UHFFFAOYSA-N
MW440.04 g/mol
LogP4.17
Rot. Bonds2

About 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile

3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile (PubChem CID 107280446) has the molecular formula C14H7BrIN3O and a molecular weight of 440.04 g/mol. Its IUPAC name is 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile.

Molecular Properties

Compound Name3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile
PubChem CID107280446
Molecular FormulaC14H7BrIN3O
Molecular Weight440.04 g/mol
Exact Mass438.88
IUPAC Name3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile
SMILESN#Cc1cc(N)c(Oc2ccc(C#N)c(Br)c2)c(I)c1
InChIInChI=1S/C14H7BrIN3O/c15-11-5-10(2-1-9(11)7-18)20-14-12(16)3-8(6-17)4-13(14)19/h1-5H,19H2
InChIKeyRCFQBIHZXNHVCI-UHFFFAOYSA-N
XLogP4.17
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.04
LogP ≤ 54.17
H-Bond Donors ≤ 51
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

3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
CID 81278558
3-amino-4-(5-bromo-2-cyanophenoxy)-5-iodobenzonitrile
CID 114905361
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
CID 107280443
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
CID 107280448
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
CID 107280439
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile
CID 83063135
2-bromo-4-naphthalen-1-yloxybenzonitrile
CID 107276928
3-amino-5-iodo-4-quinazolin-2-yloxybenzonitrile
CID 114789360
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
2-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
3-amino-5-iodo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzonitrile
CID 64585082

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile?
The IUPAC name of 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile (CID 107280446) is 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile.
What is the SMILES notation for 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile?
The canonical SMILES for 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile is N#Cc1cc(N)c(Oc2ccc(C#N)c(Br)c2)c(I)c1.
What is the InChIKey of 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile?
The InChIKey is RCFQBIHZXNHVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrIN3O/c15-11-5-10(2-1-9(11)7-18)20-14-12(16)3-8(6-17)4-13(14)19/h1-5H,19H2.
What are the key properties of 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile?
3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile has a molecular weight of 440.04 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-bromo-4-cyanophenoxy)-5-iodobenzonitrile is sourced from PubChem (CID 107280446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).