methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate

C18H11N3O8 — CID 11574810

IUPACmethyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H11N3O8/c1-29-18(26)9-5-8(6-10(7-9)21(27)28)15(23)19-12-4-2-3-11-13(12)14(22)17(25)20-16(11)24/h2-7H,1H3,(H,19,23)(H,20,24,25)
InChIKeyFUZZVEDEBANLPL-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.09
Rot. Bonds4

About methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate

methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate (PubChem CID 11574810) has the molecular formula C18H11N3O8 and a molecular weight of 397.30 g/mol. Its IUPAC name is methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate
PubChem CID11574810
Molecular FormulaC18H11N3O8
Molecular Weight397.30 g/mol
Exact Mass397.05
IUPAC Namemethyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H11N3O8/c1-29-18(26)9-5-8(6-10(7-9)21(27)28)15(23)19-12-4-2-3-11-13(12)14(22)17(25)20-16(11)24/h2-7H,1H3,(H,19,23)(H,20,24,25)
InChIKeyFUZZVEDEBANLPL-UHFFFAOYSA-N
XLogP1.09
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate (CID 11574810) is methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate?
The InChIKey is FUZZVEDEBANLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O8/c1-29-18(26)9-5-8(6-10(7-9)21(27)28)15(23)19-12-4-2-3-11-13(12)14(22)17(25)20-16(11)24/h2-7H,1H3,(H,19,23)(H,20,24,25).
What are the key properties of methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate?
methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate has a molecular weight of 397.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 11574810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).