5-bromo-3-iodo-2-prop-2-enoxybenzonitrile

C10H7BrINO — CID 19619487

IUPAC5-bromo-3-iodo-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1c(I)cc(Br)cc1C#N
InChIInChI=1S/C10H7BrINO/c1-2-3-14-10-7(6-13)4-8(11)5-9(10)12/h2,4-5H,1,3H2
InChIKeyYURCMZJVRJHFFU-UHFFFAOYSA-N
MW363.98 g/mol
LogP3.49
Rot. Bonds3

About 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile

5-bromo-3-iodo-2-prop-2-enoxybenzonitrile (PubChem CID 19619487) has the molecular formula C10H7BrINO and a molecular weight of 363.98 g/mol. Its IUPAC name is 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name5-bromo-3-iodo-2-prop-2-enoxybenzonitrile
PubChem CID19619487
Molecular FormulaC10H7BrINO
Molecular Weight363.98 g/mol
Exact Mass362.88
IUPAC Name5-bromo-3-iodo-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1c(I)cc(Br)cc1C#N
InChIInChI=1S/C10H7BrINO/c1-2-3-14-10-7(6-13)4-8(11)5-9(10)12/h2,4-5H,1,3H2
InChIKeyYURCMZJVRJHFFU-UHFFFAOYSA-N
XLogP3.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.98
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395120
5-bromo-3-iodo-2-propan-2-yloxybenzonitrile
CID 19619488
3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile
CID 100584500
2,3-bis(prop-2-enoxy)benzonitrile
CID 118571042
[5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380615
[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea
CID 168533303
3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one
CID 168552575
5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile
CID 100584969
5-bromo-3-chloro-2-propoxybenzonitrile;ethane
CID 166090943
2-azido-5-bromo-3-iodobenzonitrile
CID 169324873

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile?
The IUPAC name of 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile (CID 19619487) is 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile.
What is the SMILES notation for 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile?
The canonical SMILES for 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile is C=CCOc1c(I)cc(Br)cc1C#N.
What is the InChIKey of 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile?
The InChIKey is YURCMZJVRJHFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrINO/c1-2-3-14-10-7(6-13)4-8(11)5-9(10)12/h2,4-5H,1,3H2.
What are the key properties of 5-bromo-3-iodo-2-prop-2-enoxybenzonitrile?
5-bromo-3-iodo-2-prop-2-enoxybenzonitrile has a molecular weight of 363.98 g/mol, XLogP of 3.49, 3 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-prop-2-enoxybenzonitrile is sourced from PubChem (CID 19619487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).