methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate

C17H11ClO4 — CID 13270885

IUPACmethyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate
SMILESCOC(=O)C(Cl)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11ClO4/c1-22-17(21)14(18)11-7-4-8-12-13(11)16(20)10-6-3-2-5-9(10)15(12)19/h2-8,14H,1H3
InChIKeyIEIWYRUTSURTQZ-UHFFFAOYSA-N
MW314.72 g/mol
LogP2.91
Rot. Bonds2

About methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate

methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate (PubChem CID 13270885) has the molecular formula C17H11ClO4 and a molecular weight of 314.72 g/mol. Its IUPAC name is methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate
PubChem CID13270885
Molecular FormulaC17H11ClO4
Molecular Weight314.72 g/mol
Exact Mass314.03
IUPAC Namemethyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate
SMILESCOC(=O)C(Cl)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11ClO4/c1-22-17(21)14(18)11-7-4-8-12-13(11)16(20)10-6-3-2-5-9(10)15(12)19/h2-8,14H,1H3
InChIKeyIEIWYRUTSURTQZ-UHFFFAOYSA-N
XLogP2.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 52.91
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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Related Compounds

methyl 2-chloro-2-(2,3-dimethylphenyl)acetate
CID 62225659
methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate
CID 129157196
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
1-(1-bromoethyl)anthracene-9,10-dione
CID 23511068
1-(dibromomethyl)anthracene-9,10-dione
CID 13270884
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838
methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate
CID 4839814
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
methoxymethane;1-(trihydroxymethyl)anthracene-9,10-dione
CID 87308714
N-methyl-9,10-dioxoanthracene-1-carboxamide
CID 71365214
1-(1-aminoprop-2-enyl)anthracene-9,10-dione
CID 70616094

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate?
The IUPAC name of methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate (CID 13270885) is methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate.
What is the SMILES notation for methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate?
The canonical SMILES for methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate is COC(=O)C(Cl)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate?
The InChIKey is IEIWYRUTSURTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO4/c1-22-17(21)14(18)11-7-4-8-12-13(11)16(20)10-6-3-2-5-9(10)15(12)19/h2-8,14H,1H3.
What are the key properties of methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate?
methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate has a molecular weight of 314.72 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate is sourced from PubChem (CID 13270885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).