methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate

C20H18N2O5 — CID 134137786

IUPACmethyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCCc1ccc(Cn2c(=O)c(C(=O)OC)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C20H18N2O5/c1-3-13-7-9-14(10-8-13)12-21-17-5-4-6-18(22(25)26)15(17)11-16(19(21)23)20(24)27-2/h4-11H,3,12H2,1-2H3
InChIKeyHNUPXUUEKVCJCQ-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.31
Rot. Bonds5

About methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate

methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate (PubChem CID 134137786) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
PubChem CID134137786
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCCc1ccc(Cn2c(=O)c(C(=O)OC)cc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C20H18N2O5/c1-3-13-7-9-14(10-8-13)12-21-17-5-4-6-18(22(25)26)15(17)11-16(19(21)23)20(24)27-2/h4-11H,3,12H2,1-2H3
InChIKeyHNUPXUUEKVCJCQ-UHFFFAOYSA-N
XLogP3.31
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.31
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-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate (CID 134137786) is methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate is CCc1ccc(Cn2c(=O)c(C(=O)OC)cc3c([N+](=O)[O-])cccc32)cc1.
What is the InChIKey of methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The InChIKey is HNUPXUUEKVCJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-13-7-9-14(10-8-13)12-21-17-5-4-6-18(22(25)26)15(17)11-16(19(21)23)20(24)27-2/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-ethylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 134137786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).