2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile

C9H5Br2NO2 — CID 174985634

IUPAC2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile
SMILESN#CC(Br)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C9H5Br2NO2/c10-7-1-2-8(6(3-7)5-13)14-9(11)4-12/h1-3,5,9H
InChIKeyZXSDWJFDQXXPFW-UHFFFAOYSA-N
MW318.95 g/mol
LogP2.88
Rot. Bonds3

About 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile

2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile (PubChem CID 174985634) has the molecular formula C9H5Br2NO2 and a molecular weight of 318.95 g/mol. Its IUPAC name is 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile
PubChem CID174985634
Molecular FormulaC9H5Br2NO2
Molecular Weight318.95 g/mol
Exact Mass316.87
IUPAC Name2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile
SMILESN#CC(Br)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C9H5Br2NO2/c10-7-1-2-8(6(3-7)5-13)14-9(11)4-12/h1-3,5,9H
InChIKeyZXSDWJFDQXXPFW-UHFFFAOYSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.95
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753
5-bromo-2-heptan-4-yloxybenzaldehyde
CID 89176565
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
5-bromo-2-(3-fluoropropoxy)benzaldehyde
CID 81106104
(4-bromo-2-formylphenyl) ditert-butyl phosphate
CID 71414096
4-(5-bromo-2-formylphenoxy)benzonitrile
CID 43364710
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018
2-(4-bromo-2-formylphenoxy)-N-butan-2-ylpropanamide
CID 43112259
5-bromo-2-(4-bromo-2-formylphenyl)benzaldehyde
CID 11326094
2-(4-bromo-2-formylphenoxy)-N-cyclopentylpropanamide
CID 43082992

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile?
The IUPAC name of 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile (CID 174985634) is 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile.
What is the SMILES notation for 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile?
The canonical SMILES for 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile is N#CC(Br)Oc1ccc(Br)cc1C=O.
What is the InChIKey of 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile?
The InChIKey is ZXSDWJFDQXXPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO2/c10-7-1-2-8(6(3-7)5-13)14-9(11)4-12/h1-3,5,9H.
What are the key properties of 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile?
2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile has a molecular weight of 318.95 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile is sourced from PubChem (CID 174985634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).