[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C19H15N3O7 — CID 2587887

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccccc1NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H15N3O7/c1-11-5-2-3-7-13(11)20-15(23)10-29-16(24)9-21-18(25)12-6-4-8-14(22(27)28)17(12)19(21)26/h2-8H,9-10H2,1H3,(H,20,23)
InChIKeyRTPCMVXJPAVFQA-UHFFFAOYSA-N
MW397.34 g/mol
LogP1.68
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2587887) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID2587887
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccccc1NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H15N3O7/c1-11-5-2-3-7-13(11)20-15(23)10-29-16(24)9-21-18(25)12-6-4-8-14(22(27)28)17(12)19(21)26/h2-8H,9-10H2,1H3,(H,20,23)
InChIKeyRTPCMVXJPAVFQA-UHFFFAOYSA-N
XLogP1.68
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587613
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate
CID 55304766
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42976069
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182361
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 7903395
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 2587887) is [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is Cc1ccccc1NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is RTPCMVXJPAVFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-11-5-2-3-7-13(11)20-15(23)10-29-16(24)9-21-18(25)12-6-4-8-14(22(27)28)17(12)19(21)26/h2-8H,9-10H2,1H3,(H,20,23).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 397.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2587887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).