1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid

C17H10BrNO5 — CID 18877542

IUPAC1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(=O)Nc1c(C(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10BrNO5/c1-7(20)19-14-10(17(23)24)6-11(18)12-13(14)16(22)9-5-3-2-4-8(9)15(12)21/h2-6H,1H3,(H,19,20)(H,23,24)
InChIKeyONBSTNSRGXNXQF-UHFFFAOYSA-N
MW388.17 g/mol
LogP2.88
Rot. Bonds2

About 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid

1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 18877542) has the molecular formula C17H10BrNO5 and a molecular weight of 388.17 g/mol. Its IUPAC name is 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID18877542
Molecular FormulaC17H10BrNO5
Molecular Weight388.17 g/mol
Exact Mass386.97
IUPAC Name1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(=O)Nc1c(C(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10BrNO5/c1-7(20)19-14-10(17(23)24)6-11(18)12-13(14)16(22)9-5-3-2-4-8(9)15(12)21/h2-6H,1H3,(H,19,20)(H,23,24)
InChIKeyONBSTNSRGXNXQF-UHFFFAOYSA-N
XLogP2.88
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 154173793
N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
CID 70367157
N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
CID 5083109
2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid
CID 18877490
N-(4-hydroxy-9,10-dioxo-2-phenoxyanthracen-1-yl)acetamide
CID 16765963
4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 169359908
2-bromo-9-oxofluorene-4-carboxylic acid
CID 68690695
anthracene-9,10-dione;phthalic acid
CID 158904853
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
N-(2-formyl-9,10-dioxoanthracen-1-yl)acetamide
CID 2749308
N-(4-acetyl-9,10-dioxoanthracen-1-yl)acetamide
CID 165362960

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid (CID 18877542) is 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid is CC(=O)Nc1c(C(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is ONBSTNSRGXNXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO5/c1-7(20)19-14-10(17(23)24)6-11(18)12-13(14)16(22)9-5-3-2-4-8(9)15(12)21/h2-6H,1H3,(H,19,20)(H,23,24).
What are the key properties of 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid?
1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 388.17 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 18877542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).