methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate

C18H13N3O6 — CID 5070245

IUPACmethyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O6/c1-27-18(24)14-10-20(17(23)12-7-3-2-6-11(12)14)19-16(22)13-8-4-5-9-15(13)21(25)26/h2-10H,1H3,(H,19,22)
InChIKeyBGARWEUGILHBAU-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate

methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate (PubChem CID 5070245) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
PubChem CID5070245
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Namemethyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12
InChIInChI=1S/C18H13N3O6/c1-27-18(24)14-10-20(17(23)12-7-3-2-6-11(12)14)19-16(22)13-8-4-5-9-15(13)21(25)26/h2-10H,1H3,(H,19,22)
InChIKeyBGARWEUGILHBAU-UHFFFAOYSA-N
XLogP2.08
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate (CID 5070245) is methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The InChIKey is BGARWEUGILHBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c1-27-18(24)14-10-20(17(23)12-7-3-2-6-11(12)14)19-16(22)13-8-4-5-9-15(13)21(25)26/h2-10H,1H3,(H,19,22).
What are the key properties of methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate has a molecular weight of 367.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 5070245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).