N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide

C19H14BrNO4 — CID 5083109

IUPACN-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1c(C)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H14BrNO4/c1-9-7-13(20)15-16(17(9)21-14(23)8-10(2)22)19(25)12-6-4-3-5-11(12)18(15)24/h3-7H,8H2,1-2H3,(H,21,23)
InChIKeyIIPHIPOILNGINS-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.45
Rot. Bonds3

About N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide

N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide (PubChem CID 5083109) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
PubChem CID5083109
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC NameN-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1c(C)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H14BrNO4/c1-9-7-13(20)15-16(17(9)21-14(23)8-10(2)22)19(25)12-6-4-3-5-11(12)18(15)24/h3-7H,8H2,1-2H3,(H,21,23)
InChIKeyIIPHIPOILNGINS-UHFFFAOYSA-N
XLogP3.45
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
CID 70367157
N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
CID 2749322
1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
CID 18877542
N-(4-bromo-2-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 154173793
2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione
CID 168583941
(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid
CID 18877490
(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977129
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
4-bromo-1-(furan-2-yl)-2-methylanthracene-9,10-dione
CID 168525701

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide?
The IUPAC name of N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide (CID 5083109) is N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide.
What is the SMILES notation for N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide?
The canonical SMILES for N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1c(C)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide?
The InChIKey is IIPHIPOILNGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-9-7-13(20)15-16(17(9)21-14(23)8-10(2)22)19(25)12-6-4-3-5-11(12)18(15)24/h3-7H,8H2,1-2H3,(H,21,23).
What are the key properties of N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide?
N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide has a molecular weight of 400.23 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide is sourced from PubChem (CID 5083109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).