2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile

C13H5F3N4O2 — CID 169337750

IUPAC2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C13H5F3N4O2/c14-13(15,16)10-4-12(21)22-11-3-7(1-2-9(10)11)19-20-8(5-17)6-18/h1-4,19H
InChIKeyLZGVCTCTFUIKAT-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.63
Rot. Bonds2

About 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile

2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile (PubChem CID 169337750) has the molecular formula C13H5F3N4O2 and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile
PubChem CID169337750
Molecular FormulaC13H5F3N4O2
Molecular Weight306.20 g/mol
Exact Mass306.04
IUPAC Name2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C13H5F3N4O2/c14-13(15,16)10-4-12(21)22-11-3-7(1-2-9(10)11)19-20-8(5-17)6-18/h1-4,19H
InChIKeyLZGVCTCTFUIKAT-UHFFFAOYSA-N
XLogP2.63
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile (CID 169337750) is 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile?
The InChIKey is LZGVCTCTFUIKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3N4O2/c14-13(15,16)10-4-12(21)22-11-3-7(1-2-9(10)11)19-20-8(5-17)6-18/h1-4,19H.
What are the key properties of 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile?
2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile has a molecular weight of 306.20 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169337750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).