3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate

C13H7N2O2- — CID 169275668

IUPAC3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate
SMILES[C-]#[N+]/C(C#N)=C/c1ccc(C#CC([O-])O)cc1
InChIInChI=1S/C13H7N2O2/c1-15-12(9-14)8-11-4-2-10(3-5-11)6-7-13(16)17/h2-5,8,13,16H/q-1/b12-8+
InChIKeyQSQRAJTXWAXOCT-XYOKQWHBSA-N
MW223.21 g/mol
LogP0.50
Rot. Bonds1

About 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate

3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate (PubChem CID 169275668) has the molecular formula C13H7N2O2- and a molecular weight of 223.21 g/mol. Its IUPAC name is 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate.

Molecular Properties

Compound Name3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate
PubChem CID169275668
Molecular FormulaC13H7N2O2-
Molecular Weight223.21 g/mol
Exact Mass223.05
IUPAC Name3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate
SMILES[C-]#[N+]/C(C#N)=C/c1ccc(C#CC([O-])O)cc1
InChIInChI=1S/C13H7N2O2/c1-15-12(9-14)8-11-4-2-10(3-5-11)6-7-13(16)17/h2-5,8,13,16H/q-1/b12-8+
InChIKeyQSQRAJTXWAXOCT-XYOKQWHBSA-N
XLogP0.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile
CID 58115939
(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
CID 153310590
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
CID 23399237
(Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile
CID 163433912
3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile
CID 123224813
(E)-3-[2-[(Z)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-bis(sulfanylidene)quinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123387525
(Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile
CID 58250810
(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123947445
4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
CID 58032636
(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile
CID 140815733
2-[[4-(2-trimethylsilylethynyl)phenyl]methylidene]propanedinitrile
CID 134112108
2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile
CID 155655323

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate?
The IUPAC name of 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate (CID 169275668) is 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate.
What is the SMILES notation for 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate?
The canonical SMILES for 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate is [C-]#[N+]/C(C#N)=C/c1ccc(C#CC([O-])O)cc1.
What is the InChIKey of 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate?
The InChIKey is QSQRAJTXWAXOCT-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H7N2O2/c1-15-12(9-14)8-11-4-2-10(3-5-11)6-7-13(16)17/h2-5,8,13,16H/q-1/b12-8+.
What are the key properties of 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate?
3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate has a molecular weight of 223.21 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate is sourced from PubChem (CID 169275668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).