(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate

C17H10ClNO5 — CID 3418613

IUPAC(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESNC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10ClNO5/c18-14-11(17(23)24-7-12(19)20)6-5-10-13(14)16(22)9-4-2-1-3-8(9)15(10)21/h1-6H,7H2,(H2,19,20)
InChIKeyKUKVFZNBSDZJOH-UHFFFAOYSA-N
MW343.72 g/mol
LogP1.76
Rot. Bonds3

About (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate

(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 3418613) has the molecular formula C17H10ClNO5 and a molecular weight of 343.72 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID3418613
Molecular FormulaC17H10ClNO5
Molecular Weight343.72 g/mol
Exact Mass343.02
IUPAC Name(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESNC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10ClNO5/c18-14-11(17(23)24-7-12(19)20)6-5-10-13(14)16(22)9-4-2-1-3-8(9)15(10)21/h1-6H,7H2,(H2,19,20)
InChIKeyKUKVFZNBSDZJOH-UHFFFAOYSA-N
XLogP1.76
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 9018368
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16556459
2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521494
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4181401
ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5176360
(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55313632
[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 97081046
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 5108243
[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4834337

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 3418613) is (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate is NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is KUKVFZNBSDZJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO5/c18-14-11(17(23)24-7-12(19)20)6-5-10-13(14)16(22)9-4-2-1-3-8(9)15(10)21/h1-6H,7H2,(H2,19,20).
What are the key properties of (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate?
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 343.72 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 3418613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).