3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile

C22H14BrN3 — CID 56931940

IUPAC3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile
SMILESCc1cccc(-c2c(C#N)c(N)c(C#N)c3c2Cc2c(Br)cccc2-3)c1
InChIInChI=1S/C22H14BrN3/c1-12-4-2-5-13(8-12)20-16-9-15-14(6-3-7-19(15)23)21(16)18(11-25)22(26)17(20)10-24/h2-8H,9,26H2,1H3
InChIKeyYBFLASHEVZYLMV-UHFFFAOYSA-N
MW400.28 g/mol
LogP5.32
Rot. Bonds1

About 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile

3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile (PubChem CID 56931940) has the molecular formula C22H14BrN3 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile
PubChem CID56931940
Molecular FormulaC22H14BrN3
Molecular Weight400.28 g/mol
Exact Mass399.04
IUPAC Name3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile
SMILESCc1cccc(-c2c(C#N)c(N)c(C#N)c3c2Cc2c(Br)cccc2-3)c1
InChIInChI=1S/C22H14BrN3/c1-12-4-2-5-13(8-12)20-16-9-15-14(6-3-7-19(15)23)21(16)18(11-25)22(26)17(20)10-24/h2-8H,9,26H2,1H3
InChIKeyYBFLASHEVZYLMV-UHFFFAOYSA-N
XLogP5.32
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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10-(3-methylphenyl)anthracene-9-carbonitrile
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6-amino-2-(3-methylphenyl)pyrimidine-4-carbonitrile
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2-amino-6-(4-fluorophenyl)-5-methyl-4-(3-methylphenyl)pyridine-3-carbonitrile
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3-amino-1-(4-fluorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
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7-bromo-2,3-dimethyl-1H-indene
CID 59608909

Frequently Asked Questions

What is the IUPAC name of 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile (CID 56931940) is 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile is Cc1cccc(-c2c(C#N)c(N)c(C#N)c3c2Cc2c(Br)cccc2-3)c1.
What is the InChIKey of 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile?
The InChIKey is YBFLASHEVZYLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3/c1-12-4-2-5-13(8-12)20-16-9-15-14(6-3-7-19(15)23)21(16)18(11-25)22(26)17(20)10-24/h2-8H,9,26H2,1H3.
What are the key properties of 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile?
3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile has a molecular weight of 400.28 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile is sourced from PubChem (CID 56931940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).