methyl 8-amino-9,10-dioxoanthracene-1-carboxylate

C16H11NO4 — CID 70123121

IUPACmethyl 8-amino-9,10-dioxoanthracene-1-carboxylate
SMILESCOC(=O)c1cccc2c1C(=O)c1c(N)cccc1C2=O
InChIInChI=1S/C16H11NO4/c1-21-16(20)10-6-2-4-8-12(10)15(19)13-9(14(8)18)5-3-7-11(13)17/h2-7H,17H2,1H3
InChIKeyCZYCKGNAXVPDLZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.83
Rot. Bonds1

About methyl 8-amino-9,10-dioxoanthracene-1-carboxylate

methyl 8-amino-9,10-dioxoanthracene-1-carboxylate (PubChem CID 70123121) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 8-amino-9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-9,10-dioxoanthracene-1-carboxylate
PubChem CID70123121
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Namemethyl 8-amino-9,10-dioxoanthracene-1-carboxylate
SMILESCOC(=O)c1cccc2c1C(=O)c1c(N)cccc1C2=O
InChIInChI=1S/C16H11NO4/c1-21-16(20)10-6-2-4-8-12(10)15(19)13-9(14(8)18)5-3-7-11(13)17/h2-7H,17H2,1H3
InChIKeyCZYCKGNAXVPDLZ-UHFFFAOYSA-N
XLogP1.83
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-amino-9,10-dioxoanthracene-1-carboxylic acid
CID 10683232
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid
CID 67738968
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
methyl (2R)-2-[[8-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-9,10-dioxoanthracene-1-carbonyl]amino]-3-sulfanylpropanoate
CID 102415408

Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of methyl 8-amino-9,10-dioxoanthracene-1-carboxylate (CID 70123121) is methyl 8-amino-9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for methyl 8-amino-9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for methyl 8-amino-9,10-dioxoanthracene-1-carboxylate is COC(=O)c1cccc2c1C(=O)c1c(N)cccc1C2=O.
What is the InChIKey of methyl 8-amino-9,10-dioxoanthracene-1-carboxylate?
The InChIKey is CZYCKGNAXVPDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-21-16(20)10-6-2-4-8-12(10)15(19)13-9(14(8)18)5-3-7-11(13)17/h2-7H,17H2,1H3.
What are the key properties of methyl 8-amino-9,10-dioxoanthracene-1-carboxylate?
methyl 8-amino-9,10-dioxoanthracene-1-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 70123121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).