6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C21H18N2O — CID 11955788

IUPAC6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESNc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIInChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
InChIKeyVMANCBCSTYKPPA-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.34
Rot. Bonds2

About 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 11955788) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.

Molecular Properties

Compound Name6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID11955788
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESNc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIInChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
InChIKeyVMANCBCSTYKPPA-UHFFFAOYSA-N
XLogP4.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The IUPAC name of 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 11955788) is 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.
What is the SMILES notation for 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The canonical SMILES for 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is Nc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2=O.
What is the InChIKey of 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is VMANCBCSTYKPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2.
What are the key properties of 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 314.39 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 11955788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).