2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile

C10H4Cl2N2O — CID 3963824

IUPAC2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C10H4Cl2N2O/c11-8-2-6(1-7(4-13)5-14)3-9(12)10(8)15/h1-3,15H
InChIKeyVRFUIEKRFCDQED-UHFFFAOYSA-N
MW239.06 g/mol
LogP3.13
Rot. Bonds1

About 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile

2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile (PubChem CID 3963824) has the molecular formula C10H4Cl2N2O and a molecular weight of 239.06 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
PubChem CID3963824
Molecular FormulaC10H4Cl2N2O
Molecular Weight239.06 g/mol
Exact Mass237.97
IUPAC Name2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C10H4Cl2N2O/c11-8-2-6(1-7(4-13)5-14)3-9(12)10(8)15/h1-3,15H
InChIKeyVRFUIEKRFCDQED-UHFFFAOYSA-N
XLogP3.13
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
CID 23399237
2-[[3,5-bis(ethenyl)phenyl]methylidene]propanedinitrile
CID 155672171
2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541377
(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile
CID 58066431
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
2-[(5-chloro-2-hydroxyphenyl)methylidene]propanedinitrile
CID 21443
2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile
CID 167443748
2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile
CID 74047601
2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile
CID 155564552

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile (CID 3963824) is 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile?
The InChIKey is VRFUIEKRFCDQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2N2O/c11-8-2-6(1-7(4-13)5-14)3-9(12)10(8)15/h1-3,15H.
What are the key properties of 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile?
2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile has a molecular weight of 239.06 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 3963824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).