5-bromo-3-iodo-2-propan-2-yloxybenzonitrile

C10H9BrINO — CID 19619488

IUPAC5-bromo-3-iodo-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1c(I)cc(Br)cc1C#N
InChIInChI=1S/C10H9BrINO/c1-6(2)14-10-7(5-13)3-8(11)4-9(10)12/h3-4,6H,1-2H3
InChIKeySNGJCYGYTWLLGN-UHFFFAOYSA-N
MW366.00 g/mol
LogP3.71
Rot. Bonds2

About 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile

5-bromo-3-iodo-2-propan-2-yloxybenzonitrile (PubChem CID 19619488) has the molecular formula C10H9BrINO and a molecular weight of 366.00 g/mol. Its IUPAC name is 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-bromo-3-iodo-2-propan-2-yloxybenzonitrile
PubChem CID19619488
Molecular FormulaC10H9BrINO
Molecular Weight366.00 g/mol
Exact Mass364.89
IUPAC Name5-bromo-3-iodo-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1c(I)cc(Br)cc1C#N
InChIInChI=1S/C10H9BrINO/c1-6(2)14-10-7(5-13)3-8(11)4-9(10)12/h3-4,6H,1-2H3
InChIKeySNGJCYGYTWLLGN-UHFFFAOYSA-N
XLogP3.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.00
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-propan-2-yloxybenzonitrile
CID 19619470
5-bromo-3-iodo-2-prop-2-enoxybenzonitrile
CID 19619487
3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 53401820
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
CID 100585803
5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile
CID 100584969
2-amino-5-bromo-3-methoxybenzonitrile
CID 10846901
4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile
CID 126372587
5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
CID 159884898
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
2-azido-5-bromo-3-iodobenzonitrile
CID 169324873

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile (CID 19619488) is 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile is CC(C)Oc1c(I)cc(Br)cc1C#N.
What is the InChIKey of 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile?
The InChIKey is SNGJCYGYTWLLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrINO/c1-6(2)14-10-7(5-13)3-8(11)4-9(10)12/h3-4,6H,1-2H3.
What are the key properties of 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile?
5-bromo-3-iodo-2-propan-2-yloxybenzonitrile has a molecular weight of 366.00 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 19619488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).