[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate

C18H13N3O7 — CID 17341865

IUPAC[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C18H13N3O7/c1-10(22)28-13-4-2-3-11(7-13)19-16(23)9-20-17(24)14-6-5-12(21(26)27)8-15(14)18(20)25/h2-8H,9H2,1H3,(H,19,23)
InChIKeyBLQXWDCOWYRNAK-UHFFFAOYSA-N
MW383.32 g/mol
LogP1.75
Rot. Bonds5

About [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate

[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate (PubChem CID 17341865) has the molecular formula C18H13N3O7 and a molecular weight of 383.32 g/mol. Its IUPAC name is [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
PubChem CID17341865
Molecular FormulaC18H13N3O7
Molecular Weight383.32 g/mol
Exact Mass383.08
IUPAC Name[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C18H13N3O7/c1-10(22)28-13-4-2-3-11(7-13)19-16(23)9-20-17(24)14-6-5-12(21(26)27)8-15(14)18(20)25/h2-8H,9H2,1H3,(H,19,23)
InChIKeyBLQXWDCOWYRNAK-UHFFFAOYSA-N
XLogP1.75
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 51.75
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2414610
tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917184
[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl] acetate
CID 17341790
N-(2-ethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1300340
N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 34311901
2-hydroxy-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 17296917
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
tert-butyl N-[2-[4-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916984
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759
N-(5-chloro-2-pyridinyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1255270
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate?
The IUPAC name of [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate (CID 17341865) is [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate.
What is the SMILES notation for [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate?
The canonical SMILES for [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate is CC(=O)Oc1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1.
What is the InChIKey of [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate?
The InChIKey is BLQXWDCOWYRNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7/c1-10(22)28-13-4-2-3-11(7-13)19-16(23)9-20-17(24)14-6-5-12(21(26)27)8-15(14)18(20)25/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate?
[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate has a molecular weight of 383.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate is sourced from PubChem (CID 17341865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).