methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate

C19H15N3O6 — CID 5070249

IUPACmethyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C19H15N3O6/c1-11-9-12(7-8-16(11)22(26)27)17(23)20-21-10-15(19(25)28-2)13-5-3-4-6-14(13)18(21)24/h3-10H,1-2H3,(H,20,23)
InChIKeyQKIJTUQIQQZCIX-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.39
Rot. Bonds4

About methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate

methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate (PubChem CID 5070249) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
PubChem CID5070249
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Namemethyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C19H15N3O6/c1-11-9-12(7-8-16(11)22(26)27)17(23)20-21-10-15(19(25)28-2)13-5-3-4-6-14(13)18(21)24/h3-10H,1-2H3,(H,20,23)
InChIKeyQKIJTUQIQQZCIX-UHFFFAOYSA-N
XLogP2.39
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.39
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-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate (CID 5070249) is methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
The InChIKey is QKIJTUQIQQZCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-11-9-12(7-8-16(11)22(26)27)17(23)20-21-10-15(19(25)28-2)13-5-3-4-6-14(13)18(21)24/h3-10H,1-2H3,(H,20,23).
What are the key properties of methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate?
methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate has a molecular weight of 381.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-4-nitrobenzoyl)amino]-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 5070249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).