2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile

C12H9ClN2O2 — CID 19615476

IUPAC2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)c(Cl)cc1O
InChIInChI=1S/C12H9ClN2O2/c1-2-17-12-4-9(3-8(6-14)7-15)10(13)5-11(12)16/h3-5,16H,2H2,1H3
InChIKeyQVYKUIMSJRSMCU-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.87
Rot. Bonds3

About 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile

2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile (PubChem CID 19615476) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile
PubChem CID19615476
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)c(Cl)cc1O
InChIInChI=1S/C12H9ClN2O2/c1-2-17-12-4-9(3-8(6-14)7-15)10(13)5-11(12)16/h3-5,16H,2H2,1H3
InChIKeyQVYKUIMSJRSMCU-UHFFFAOYSA-N
XLogP2.87
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-chloro-2-hydroxyphenyl)methylidene]propanedinitrile
CID 21443
2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372
2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 3392829
5-chloro-4-ethoxy-2-methylphenol
CID 82490779
2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile
CID 19183771
4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol
CID 168630716
2-ethoxy-4,5-dimethylphenol
CID 82053903
2-ethoxy-4,5-difluorophenol
CID 131306358
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860
(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 25052662

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile (CID 19615476) is 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile is CCOc1cc(C=C(C#N)C#N)c(Cl)cc1O.
What is the InChIKey of 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile?
The InChIKey is QVYKUIMSJRSMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-2-17-12-4-9(3-8(6-14)7-15)10(13)5-11(12)16/h3-5,16H,2H2,1H3.
What are the key properties of 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile?
2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile has a molecular weight of 248.67 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 19615476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).