4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile

C17H10N2O3 — CID 4868619

IUPAC4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile
SMILESN#Cc1ccc(/N=C/c2c(O)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)19-10-15-13-3-1-2-4-14(13)16(20)22-17(15)21/h1-8,10,21H/b19-10+
InChIKeyZXJJYBJSXIGNAP-VXLYETTFSA-N
MW290.28 g/mol
LogP3.12
Rot. Bonds2

About 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile

4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile (PubChem CID 4868619) has the molecular formula C17H10N2O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile
PubChem CID4868619
Molecular FormulaC17H10N2O3
Molecular Weight290.28 g/mol
Exact Mass290.07
IUPAC Name4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile
SMILESN#Cc1ccc(/N=C/c2c(O)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)19-10-15-13-3-1-2-4-14(13)16(20)22-17(15)21/h1-8,10,21H/b19-10+
InChIKeyZXJJYBJSXIGNAP-VXLYETTFSA-N
XLogP3.12
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile?
The IUPAC name of 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile (CID 4868619) is 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile?
The canonical SMILES for 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile is N#Cc1ccc(/N=C/c2c(O)oc(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile?
The InChIKey is ZXJJYBJSXIGNAP-VXLYETTFSA-N. The full InChI is InChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)19-10-15-13-3-1-2-4-14(13)16(20)22-17(15)21/h1-8,10,21H/b19-10+.
What are the key properties of 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile?
4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile has a molecular weight of 290.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-1-oxoisochromen-4-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 4868619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).