2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile

C10H7Cl2NO — CID 11644285

IUPAC2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl2NO/c1-6(5-13)10(14)8-3-2-7(11)4-9(8)12/h2-4,10,14H,1H2
InChIKeyAWOFTJQTKFDHCX-UHFFFAOYSA-N
MW228.08 g/mol
LogP3.11
Rot. Bonds2

About 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile

2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile (PubChem CID 11644285) has the molecular formula C10H7Cl2NO and a molecular weight of 228.08 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile
PubChem CID11644285
Molecular FormulaC10H7Cl2NO
Molecular Weight228.08 g/mol
Exact Mass226.99
IUPAC Name2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl2NO/c1-6(5-13)10(14)8-3-2-7(11)4-9(8)12/h2-4,10,14H,1H2
InChIKeyAWOFTJQTKFDHCX-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile (CID 11644285) is 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile?
The InChIKey is AWOFTJQTKFDHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO/c1-6(5-13)10(14)8-3-2-7(11)4-9(8)12/h2-4,10,14H,1H2.
What are the key properties of 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile?
2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile has a molecular weight of 228.08 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 11644285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).