2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile

C18H10ClN3O — CID 12601374

IUPAC2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccco2)c(C#N)c1N
InChIInChI=1S/C18H10ClN3O/c19-12-5-3-11(4-6-12)13-8-14(17-2-1-7-23-17)16(10-21)18(22)15(13)9-20/h1-8H,22H2
InChIKeyPMNQLJZZZIAHAA-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.59
Rot. Bonds2

About 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile

2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 12601374) has the molecular formula C18H10ClN3O and a molecular weight of 319.75 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile
PubChem CID12601374
Molecular FormulaC18H10ClN3O
Molecular Weight319.75 g/mol
Exact Mass319.05
IUPAC Name2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccco2)c(C#N)c1N
InChIInChI=1S/C18H10ClN3O/c19-12-5-3-11(4-6-12)13-8-14(17-2-1-7-23-17)16(10-21)18(22)15(13)9-20/h1-8H,22H2
InChIKeyPMNQLJZZZIAHAA-UHFFFAOYSA-N
XLogP4.59
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile (CID 12601374) is 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccco2)c(C#N)c1N.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is PMNQLJZZZIAHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O/c19-12-5-3-11(4-6-12)13-8-14(17-2-1-7-23-17)16(10-21)18(22)15(13)9-20/h1-8H,22H2.
What are the key properties of 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile?
2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 319.75 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 12601374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).