(4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C20H12N2O8 — CID 1247393

IUPAC(4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(=O)oc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12
InChIInChI=1S/C20H12N2O8/c1-10-7-16(23)30-15-6-5-11(8-13(10)15)29-17(24)9-21-19(25)12-3-2-4-14(22(27)28)18(12)20(21)26/h2-8H,9H2,1H3
InChIKeyHYOAJBBEDIIISN-UHFFFAOYSA-N
MW408.32 g/mol
LogP2.21
Rot. Bonds4

About (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

(4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1247393) has the molecular formula C20H12N2O8 and a molecular weight of 408.32 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID1247393
Molecular FormulaC20H12N2O8
Molecular Weight408.32 g/mol
Exact Mass408.06
IUPAC Name(4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(=O)oc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12
InChIInChI=1S/C20H12N2O8/c1-10-7-16(23)30-15-6-5-11(8-13(10)15)29-17(24)9-21-19(25)12-3-2-4-14(22(27)28)18(12)20(21)26/h2-8H,9H2,1H3
InChIKeyHYOAJBBEDIIISN-UHFFFAOYSA-N
XLogP2.21
TPSA137.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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

4-Nitrophenyl phthalimidoacetate
CID 786265
[4-Methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 804391
2-[(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-4-oxo-4H-3,1-benzoxazin-6-yl acetate
CID 1026092
2-[2-(6-Methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 1212355
2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-4-oxo-4H-3,1-benzoxazin-6-yl acetate
CID 1274423
4-(4-Nitro-1,3-dioxoisoindolin-2-yl)phenyl acrylate
CID 5142305
4-fluorophenyl 3-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 1180220
methyl 2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetate
CID 135157071
methyl 2-[1-(5-fluoro-2-phenylmethoxyphenyl)-4-nitro-3-oxo-1H-isoindol-2-yl]acetate
CID 140885789
2,2,2-trifluoro-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide
CID 151185053
2,2,2-trifluoro-N-methyl-N-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]acetamide
CID 154399646
2-(5-fluoro-2-phenylmethoxyphenyl)-2-(4-nitro-3-oxo-1H-isoindol-2-yl)acetic acid
CID 174992211

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 1247393) is (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is Cc1cc(=O)oc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12.
What is the InChIKey of (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is HYOAJBBEDIIISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O8/c1-10-7-16(23)30-15-6-5-11(8-13(10)15)29-17(24)9-21-19(25)12-3-2-4-14(22(27)28)18(12)20(21)26/h2-8H,9H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
(4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 408.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-6-yl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1247393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).