10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C27H32ClNO2 — CID 174821317

IUPAC10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.CCCCN1c2ccccc2Cc2cc(Cl)ccc21
InChIInChI=1S/C17H18ClN.C10H14O2/c1-2-3-10-19-16-7-5-4-6-13(16)11-14-12-15(18)8-9-17(14)19;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h4-9,12H,2-3,10-11H2,1H3;6H,4-5H2,1-3H3
InChIKeyWJRUKARLFSPJCL-UHFFFAOYSA-N
MW438.01 g/mol
LogP6.76
Rot. Bonds3

About 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 174821317) has the molecular formula C27H32ClNO2 and a molecular weight of 438.01 g/mol. Its IUPAC name is 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID174821317
Molecular FormulaC27H32ClNO2
Molecular Weight438.01 g/mol
Exact Mass437.21
IUPAC Name10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.CCCCN1c2ccccc2Cc2cc(Cl)ccc21
InChIInChI=1S/C17H18ClN.C10H14O2/c1-2-3-10-19-16-7-5-4-6-13(16)11-14-12-15(18)8-9-17(14)19;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h4-9,12H,2-3,10-11H2,1H3;6H,4-5H2,1-3H3
InChIKeyWJRUKARLFSPJCL-UHFFFAOYSA-N
XLogP6.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.01
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 174821317) is 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC12CCC(C(=O)C1=O)C2(C)C.CCCCN1c2ccccc2Cc2cc(Cl)ccc21.
What is the InChIKey of 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is WJRUKARLFSPJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN.C10H14O2/c1-2-3-10-19-16-7-5-4-6-13(16)11-14-12-15(18)8-9-17(14)19;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h4-9,12H,2-3,10-11H2,1H3;6H,4-5H2,1-3H3.
What are the key properties of 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 438.01 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-2-chloro-9H-acridine;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 174821317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).