4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde

C17H12N2O3 — CID 156883422

IUPAC4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde
SMILESN#Cc1ccc(C#Cc2ccc(NO)cc2)cc1.O=CC=O
InChIInChI=1S/C15H10N2O.C2H2O2/c16-11-14-5-3-12(4-6-14)1-2-13-7-9-15(17-18)10-8-13;3-1-2-4/h3-10,17-18H;1-2H
InChIKeyOEEHTMNXDRZQNI-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.14
Rot. Bonds2

About 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde

4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde (PubChem CID 156883422) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde.

Molecular Properties

Compound Name4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde
PubChem CID156883422
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde
SMILESN#Cc1ccc(C#Cc2ccc(NO)cc2)cc1.O=CC=O
InChIInChI=1S/C15H10N2O.C2H2O2/c16-11-14-5-3-12(4-6-14)1-2-13-7-9-15(17-18)10-8-13;3-1-2-4/h3-10,17-18H;1-2H
InChIKeyOEEHTMNXDRZQNI-UHFFFAOYSA-N
XLogP2.14
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71093897
4-(ethenylamino)benzonitrile
CID 89387089
4-[(E)-2-[4-(4-cyanoanilino)phenyl]ethenyl]benzonitrile
CID 101467306
azane;benzene-1,4-dicarbonitrile
CID 174336566
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
(4-cyanophenyl)sulfamic acid
CID 15847253
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl]-2-hydroxyacetamide
CID 125463979
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
N-(4-cyanophenyl)prop-2-ynamide
CID 131045774
4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
CID 35767375
4-formylbenzonitrile;methane
CID 143070509

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde?
The IUPAC name of 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde (CID 156883422) is 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde.
What is the SMILES notation for 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde?
The canonical SMILES for 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde is N#Cc1ccc(C#Cc2ccc(NO)cc2)cc1.O=CC=O.
What is the InChIKey of 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde?
The InChIKey is OEEHTMNXDRZQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O.C2H2O2/c16-11-14-5-3-12(4-6-14)1-2-13-7-9-15(17-18)10-8-13;3-1-2-4/h3-10,17-18H;1-2H.
What are the key properties of 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde?
4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde has a molecular weight of 292.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde is sourced from PubChem (CID 156883422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).