2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate

C17H12N3O6- — CID 7375552

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C17H13N3O6/c21-14-6-5-10(20(25)26)9-13(14)18-15(22)7-8-19-16(23)11-3-1-2-4-12(11)17(19)24/h1-6,9,21H,7-8H2,(H,18,22)/p-1
InChIKeyFFYHNMNKZRAJPY-UHFFFAOYSA-M
MW354.30 g/mol
LogP1.29
Rot. Bonds5

About 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate

2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate (PubChem CID 7375552) has the molecular formula C17H12N3O6- and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
PubChem CID7375552
Molecular FormulaC17H12N3O6-
Molecular Weight354.30 g/mol
Exact Mass354.07
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C17H13N3O6/c21-14-6-5-10(20(25)26)9-13(14)18-15(22)7-8-19-16(23)11-3-1-2-4-12(11)17(19)24/h1-6,9,21H,7-8H2,(H,18,22)/p-1
InChIKeyFFYHNMNKZRAJPY-UHFFFAOYSA-M
XLogP1.29
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 51.29
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55507513
N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17358854
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17297181
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
N'-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzohydrazide
CID 17360257
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
2-[3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110287366
2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate
CID 7308211
N-(5-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2664572
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 19258999

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate (CID 7375552) is 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate is O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate?
The InChIKey is FFYHNMNKZRAJPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N3O6/c21-14-6-5-10(20(25)26)9-13(14)18-15(22)7-8-19-16(23)11-3-1-2-4-12(11)17(19)24/h1-6,9,21H,7-8H2,(H,18,22)/p-1.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate?
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate has a molecular weight of 354.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate is sourced from PubChem (CID 7375552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).