2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile

C10H8BrNO — CID 3786534

IUPAC2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccccc1Br
InChIInChI=1S/C10H8BrNO/c1-7(6-12)10(13)8-4-2-3-5-9(8)11/h2-5,10,13H,1H2
InChIKeyFWGFIVZZQDCJIW-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.56
Rot. Bonds2

About 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile

2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile (PubChem CID 3786534) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile
PubChem CID3786534
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccccc1Br
InChIInChI=1S/C10H8BrNO/c1-7(6-12)10(13)8-4-2-3-5-9(8)11/h2-5,10,13H,1H2
InChIKeyFWGFIVZZQDCJIW-UHFFFAOYSA-N
XLogP2.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mandelonitrile
CID 10758
(S)-Mandelonitrile
CID 439767
Mandelonitrile, (+)-
CID 9548674
2-Bromobenzyl alcohol
CID 72850
1-(4-Bromophenyl)ethanol
CID 95352
1-(2-Bromophenyl)ethanol
CID 95455
1-(3-Bromophenyl)ethanol
CID 98479
2-[Hydroxy(phenyl)methyl]prop-2-enenitrile
CID 10241077
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
(R)-1-(2-bromophenyl)ethanol
CID 2734868
(1R)-1-(3-bromophenyl)ethan-1-ol
CID 2734889

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile?
The IUPAC name of 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile (CID 3786534) is 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile?
The canonical SMILES for 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile?
The InChIKey is FWGFIVZZQDCJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-7(6-12)10(13)8-4-2-3-5-9(8)11/h2-5,10,13H,1H2.
What are the key properties of 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile?
2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile has a molecular weight of 238.08 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 3786534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).