3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile

C22H13N3O2 — CID 14744158

IUPAC3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C22H13N3O2/c1-27-13-8-6-12(7-9-13)18-16(10-23)21(25)17(11-24)19-14-4-2-3-5-15(14)22(26)20(18)19/h2-9H,25H2,1H3
InChIKeyFVAWCOCEZKKCRQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.90
Rot. Bonds2

About 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile

3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile (PubChem CID 14744158) has the molecular formula C22H13N3O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile
PubChem CID14744158
Molecular FormulaC22H13N3O2
Molecular Weight351.37 g/mol
Exact Mass351.10
IUPAC Name3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C22H13N3O2/c1-27-13-8-6-12(7-9-13)18-16(10-23)21(25)17(11-24)19-14-4-2-3-5-15(14)22(26)20(18)19/h2-9H,25H2,1H3
InChIKeyFVAWCOCEZKKCRQ-UHFFFAOYSA-N
XLogP3.90
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile (CID 14744158) is 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile?
The InChIKey is FVAWCOCEZKKCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O2/c1-27-13-8-6-12(7-9-13)18-16(10-23)21(25)17(11-24)19-14-4-2-3-5-15(14)22(26)20(18)19/h2-9H,25H2,1H3.
What are the key properties of 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile?
3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile has a molecular weight of 351.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile is sourced from PubChem (CID 14744158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).