(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate

C17H11ClN2O6 — CID 121403509

IUPAC(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
SMILESO=C(CN1C(=O)C(=O)c2cc(Cl)ccc21)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClN2O6/c18-11-4-5-14-13(7-11)16(22)17(23)19(14)8-15(21)26-9-10-2-1-3-12(6-10)20(24)25/h1-7H,8-9H2
InChIKeyXDBWRDUUEWGSON-UHFFFAOYSA-N
MW374.74 g/mol
LogP2.52
Rot. Bonds5

About (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate

(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate (PubChem CID 121403509) has the molecular formula C17H11ClN2O6 and a molecular weight of 374.74 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
PubChem CID121403509
Molecular FormulaC17H11ClN2O6
Molecular Weight374.74 g/mol
Exact Mass374.03
IUPAC Name(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
SMILESO=C(CN1C(=O)C(=O)c2cc(Cl)ccc21)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClN2O6/c18-11-4-5-14-13(7-11)16(22)17(23)19(14)8-15(21)26-9-10-2-1-3-12(6-10)20(24)25/h1-7H,8-9H2
InChIKeyXDBWRDUUEWGSON-UHFFFAOYSA-N
XLogP2.52
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
CID 121403500
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
CID 23913437
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-2-methylidene-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
CID 160560225
1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione
CID 3906745
ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10568788
(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796972
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933
5-chloro-1-[(2-nitrophenyl)methyl]indole-2,3-dione
CID 15150642

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate (CID 121403509) is (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate is O=C(CN1C(=O)C(=O)c2cc(Cl)ccc21)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate?
The InChIKey is XDBWRDUUEWGSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O6/c18-11-4-5-14-13(7-11)16(22)17(23)19(14)8-15(21)26-9-10-2-1-3-12(6-10)20(24)25/h1-7H,8-9H2.
What are the key properties of (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate?
(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate has a molecular weight of 374.74 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 121403509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).