2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate

C17H11N2O7- — CID 7290784

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate
SMILESCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O7/c1-26-17(23)9-6-10(14(20)13(7-9)19(24)25)8-18-15(21)11-4-2-3-5-12(11)16(18)22/h2-7,20H,8H2,1H3/p-1
InChIKeyHAIYABUPJWVPCY-UHFFFAOYSA-M
MW355.28 g/mol
LogP1.25
Rot. Bonds4

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate

2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate (PubChem CID 7290784) has the molecular formula C17H11N2O7- and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate
PubChem CID7290784
Molecular FormulaC17H11N2O7-
Molecular Weight355.28 g/mol
Exact Mass355.06
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate
SMILESCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O7/c1-26-17(23)9-6-10(14(20)13(7-9)19(24)25)8-18-15(21)11-4-2-3-5-12(11)16(18)22/h2-7,20H,8H2,1H3/p-1
InChIKeyHAIYABUPJWVPCY-UHFFFAOYSA-M
XLogP1.25
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
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

methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959535
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 75519039
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
CID 108732796
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 110496180
methyl 4-chloro-3-nitro-5-propylbenzoate
CID 70463699

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate (CID 7290784) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate is COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate?
The InChIKey is HAIYABUPJWVPCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12N2O7/c1-26-17(23)9-6-10(14(20)13(7-9)19(24)25)8-18-15(21)11-4-2-3-5-12(11)16(18)22/h2-7,20H,8H2,1H3/p-1.
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate?
2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate has a molecular weight of 355.28 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxycarbonyl-6-nitrophenolate is sourced from PubChem (CID 7290784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).