[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

C19H14BrN3O6 — CID 42040954

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H14BrN3O6/c1-11-13-4-2-3-5-14(13)19(26)22(11)9-18(25)29-10-17(24)21-16-7-6-12(23(27)28)8-15(16)20/h2-8H,1,9-10H2,(H,21,24)
InChIKeyWCQCAJCGWMUGGJ-UHFFFAOYSA-N
MW460.24 g/mol
LogP2.97
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (PubChem CID 42040954) has the molecular formula C19H14BrN3O6 and a molecular weight of 460.24 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
PubChem CID42040954
Molecular FormulaC19H14BrN3O6
Molecular Weight460.24 g/mol
Exact Mass459.01
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H14BrN3O6/c1-11-13-4-2-3-5-14(13)19(26)22(11)9-18(25)29-10-17(24)21-16-7-6-12(23(27)28)8-15(16)20/h2-8H,1,9-10H2,(H,21,24)
InChIKeyWCQCAJCGWMUGGJ-UHFFFAOYSA-N
XLogP2.97
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579571
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495599
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46788858
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (CID 42040954) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The InChIKey is WCQCAJCGWMUGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O6/c1-11-13-4-2-3-5-14(13)19(26)22(11)9-18(25)29-10-17(24)21-16-7-6-12(23(27)28)8-15(16)20/h2-8H,1,9-10H2,(H,21,24).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate has a molecular weight of 460.24 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is sourced from PubChem (CID 42040954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).