(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

C19H11Cl3O4 — CID 16556459

IUPAC(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCC1CC1(Cl)Cl)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11Cl3O4/c20-15-13(18(25)26-8-9-7-19(9,21)22)6-5-12-14(15)17(24)11-4-2-1-3-10(11)16(12)23/h1-6,9H,7-8H2
InChIKeyNKFCHXOFNDAZOP-UHFFFAOYSA-N
MW409.65 g/mol
LogP4.47
Rot. Bonds3

About (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16556459) has the molecular formula C19H11Cl3O4 and a molecular weight of 409.65 g/mol. Its IUPAC name is (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID16556459
Molecular FormulaC19H11Cl3O4
Molecular Weight409.65 g/mol
Exact Mass407.97
IUPAC Name(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCC1CC1(Cl)Cl)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11Cl3O4/c20-15-13(18(25)26-8-9-7-19(9,21)22)6-5-12-14(15)17(24)11-4-2-1-3-10(11)16(12)23/h1-6,9H,7-8H2
InChIKeyNKFCHXOFNDAZOP-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 16556459) is (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is O=C(OCC1CC1(Cl)Cl)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is NKFCHXOFNDAZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3O4/c20-15-13(18(25)26-8-9-7-19(9,21)22)6-5-12-14(15)17(24)11-4-2-1-3-10(11)16(12)23/h1-6,9H,7-8H2.
What are the key properties of (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 409.65 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16556459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).