4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile

C17H10N2O3 — CID 135533419

IUPAC4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
SMILESN#Cc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)19-10-14-16(20)13-3-1-2-4-15(13)22-17(14)21/h1-8,10,20H/b19-10+
InChIKeyWGEMJYIKHMFDKZ-VXLYETTFSA-N
MW290.28 g/mol
LogP3.12
Rot. Bonds2

About 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile

4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile (PubChem CID 135533419) has the molecular formula C17H10N2O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
PubChem CID135533419
Molecular FormulaC17H10N2O3
Molecular Weight290.28 g/mol
Exact Mass290.07
IUPAC Name4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
SMILESN#Cc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)19-10-14-16(20)13-3-1-2-4-15(13)22-17(14)21/h1-8,10,20H/b19-10+
InChIKeyWGEMJYIKHMFDKZ-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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile?
The IUPAC name of 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile (CID 135533419) is 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile?
The canonical SMILES for 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile is N#Cc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile?
The InChIKey is WGEMJYIKHMFDKZ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)19-10-14-16(20)13-3-1-2-4-15(13)22-17(14)21/h1-8,10,20H/b19-10+.
What are the key properties of 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile?
4-[(4-hydroxy-2-oxochromen-3-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-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 135533419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).