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

C19H16N2O5 — CID 134134646

IUPACmethyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)11-20-16-4-3-5-17(21(24)25)14(16)10-15(18(20)22)19(23)26-2/h3-10H,11H2,1-2H3
InChIKeyLAFMQKPQRFYVPQ-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.05
Rot. Bonds4

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

methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate (PubChem CID 134134646) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
PubChem CID134134646
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)11-20-16-4-3-5-17(21(24)25)14(16)10-15(18(20)22)19(23)26-2/h3-10H,11H2,1-2H3
InChIKeyLAFMQKPQRFYVPQ-UHFFFAOYSA-N
XLogP3.05
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.05
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-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate (CID 134134646) is methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate is COC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The InChIKey is LAFMQKPQRFYVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12-6-8-13(9-7-12)11-20-16-4-3-5-17(21(24)25)14(16)10-15(18(20)22)19(23)26-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 134134646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).