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

C15H8N3O5- — CID 2179800

IUPAC2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate
SMILESO=C1c2ccccc2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C15H9N3O5/c19-13-6-5-10(18(22)23)7-9(13)8-16-17-14(20)11-3-1-2-4-12(11)15(17)21/h1-8,19H/p-1
InChIKeyIRHRKRWNRHEMRG-UHFFFAOYSA-M
MW310.25 g/mol
LogP1.30
Rot. Bonds3

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

2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate (PubChem CID 2179800) has the molecular formula C15H8N3O5- and a molecular weight of 310.25 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate
PubChem CID2179800
Molecular FormulaC15H8N3O5-
Molecular Weight310.25 g/mol
Exact Mass310.05
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate
SMILESO=C1c2ccccc2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C15H9N3O5/c19-13-6-5-10(18(22)23)7-9(13)8-16-17-14(20)11-3-1-2-4-12(11)15(17)21/h1-8,19H/p-1
InChIKeyIRHRKRWNRHEMRG-UHFFFAOYSA-M
XLogP1.30
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate (CID 2179800) is 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate is O=C1c2ccccc2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate?
The InChIKey is IRHRKRWNRHEMRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9N3O5/c19-13-6-5-10(18(22)23)7-9(13)8-16-17-14(20)11-3-1-2-4-12(11)15(17)21/h1-8,19H/p-1.
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate?
2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate has a molecular weight of 310.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 2179800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).