2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate

C15H7Cl4O2- — CID 22296231

IUPAC2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate
SMILESCc1c(Cl)cc(C(=O)[O-])c2c1C(Cl)(Cl)c1cc(Cl)ccc1-2
InChIInChI=1S/C15H8Cl4O2/c1-6-11(17)5-9(14(20)21)12-8-3-2-7(16)4-10(8)15(18,19)13(6)12/h2-5H,1H3,(H,20,21)/p-1
InChIKeyAZZZEFWDTFNWQE-UHFFFAOYSA-M
MW361.03 g/mol
LogP4.32
Rot. Bonds1

About 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate

2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate (PubChem CID 22296231) has the molecular formula C15H7Cl4O2- and a molecular weight of 361.03 g/mol. Its IUPAC name is 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate.

Molecular Properties

Compound Name2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate
PubChem CID22296231
Molecular FormulaC15H7Cl4O2-
Molecular Weight361.03 g/mol
Exact Mass358.92
IUPAC Name2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate
SMILESCc1c(Cl)cc(C(=O)[O-])c2c1C(Cl)(Cl)c1cc(Cl)ccc1-2
InChIInChI=1S/C15H8Cl4O2/c1-6-11(17)5-9(14(20)21)12-8-3-2-7(16)4-10(8)15(18,19)13(6)12/h2-5H,1H3,(H,20,21)/p-1
InChIKeyAZZZEFWDTFNWQE-UHFFFAOYSA-M
XLogP4.32
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate?
The IUPAC name of 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate (CID 22296231) is 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate.
What is the SMILES notation for 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate?
The canonical SMILES for 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate is Cc1c(Cl)cc(C(=O)[O-])c2c1C(Cl)(Cl)c1cc(Cl)ccc1-2.
What is the InChIKey of 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate?
The InChIKey is AZZZEFWDTFNWQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8Cl4O2/c1-6-11(17)5-9(14(20)21)12-8-3-2-7(16)4-10(8)15(18,19)13(6)12/h2-5H,1H3,(H,20,21)/p-1.
What are the key properties of 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate?
2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate has a molecular weight of 361.03 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,9,9-tetrachloro-1-methylfluorene-4-carboxylate is sourced from PubChem (CID 22296231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).