(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile

C9H5Cl2NO — CID 12043333

IUPAC(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2NO/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-3,5,13H/b7-5+
InChIKeyRTXZLLOYUZLNBR-FNORWQNLSA-N
MW214.05 g/mol
LogP3.42
Rot. Bonds1

About (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile

(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 12043333) has the molecular formula C9H5Cl2NO and a molecular weight of 214.05 g/mol. Its IUPAC name is (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID12043333
Molecular FormulaC9H5Cl2NO
Molecular Weight214.05 g/mol
Exact Mass212.97
IUPAC Name(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2NO/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-3,5,13H/b7-5+
InChIKeyRTXZLLOYUZLNBR-FNORWQNLSA-N
XLogP3.42
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
(Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile
CID 102248637
3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 68702609
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57046175
2-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 1483069
(Z)-3-hydroxy-2-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 82111738
2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile
CID 163455880
(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal
CID 51372688
(Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enenitrile
CID 67809240
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
(Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile
CID 59065511

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile (CID 12043333) is (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile is N#C/C(=C\O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is RTXZLLOYUZLNBR-FNORWQNLSA-N. The full InChI is InChI=1S/C9H5Cl2NO/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-3,5,13H/b7-5+.
What are the key properties of (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile?
(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 214.05 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 12043333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).