methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate

C16H9IO4 — CID 15365553

IUPACmethyl 1-iodo-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1I)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H9IO4/c1-21-16(20)11-7-6-10-12(13(11)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-7H,1H3
InChIKeySLSFCYPCKFOSRQ-UHFFFAOYSA-N
MW392.15 g/mol
LogP2.85
Rot. Bonds1

About methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate

methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate (PubChem CID 15365553) has the molecular formula C16H9IO4 and a molecular weight of 392.15 g/mol. Its IUPAC name is methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-iodo-9,10-dioxoanthracene-2-carboxylate
PubChem CID15365553
Molecular FormulaC16H9IO4
Molecular Weight392.15 g/mol
Exact Mass391.95
IUPAC Namemethyl 1-iodo-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1I)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H9IO4/c1-21-16(20)11-7-6-10-12(13(11)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-7H,1H3
InChIKeySLSFCYPCKFOSRQ-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate
CID 139191351
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
methyl 8-amino-9,10-dioxoanthracene-1-carboxylate
CID 70123121
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-phosphanylbenzoate
CID 156736008
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
(4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 3126046

Frequently Asked Questions

What is the IUPAC name of methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate (CID 15365553) is methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1ccc2c(c1I)C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is SLSFCYPCKFOSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IO4/c1-21-16(20)11-7-6-10-12(13(11)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-7H,1H3.
What are the key properties of methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate?
methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 392.15 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 15365553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).