methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate

C18H14N2O5 — CID 134136805

IUPACmethyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H14N2O5/c1-25-18(22)14-10-13-15(8-5-9-16(13)20(23)24)19(17(14)21)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyMPHXODIECGAOSB-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.74
Rot. Bonds4

About methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate

methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate (PubChem CID 134136805) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate
PubChem CID134136805
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H14N2O5/c1-25-18(22)14-10-13-15(8-5-9-16(13)20(23)24)19(17(14)21)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyMPHXODIECGAOSB-UHFFFAOYSA-N
XLogP2.74
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate (CID 134136805) is methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate is COC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate?
The InChIKey is MPHXODIECGAOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-25-18(22)14-10-13-15(8-5-9-16(13)20(23)24)19(17(14)21)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate?
methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-nitro-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 134136805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).