(7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate

C18H14N2O5 — CID 944329

IUPAC(7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
SMILESCc1ccc2cc(COC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1
InChIInChI=1S/C18H14N2O5/c1-11-5-6-12-8-14(17(21)19-16(12)7-11)10-25-18(22)13-3-2-4-15(9-13)20(23)24/h2-9H,10H2,1H3,(H,19,21)
InChIKeyFKEXMTFJTMMOIA-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.10
Rot. Bonds4

About (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate

(7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate (PubChem CID 944329) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
PubChem CID944329
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate
SMILESCc1ccc2cc(COC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1
InChIInChI=1S/C18H14N2O5/c1-11-5-6-12-8-14(17(21)19-16(12)7-11)10-25-18(22)13-3-2-4-15(9-13)20(23)24/h2-9H,10H2,1H3,(H,19,21)
InChIKeyFKEXMTFJTMMOIA-UHFFFAOYSA-N
XLogP3.10
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate?
The IUPAC name of (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate (CID 944329) is (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate.
What is the SMILES notation for (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate?
The canonical SMILES for (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate is Cc1ccc2cc(COC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1.
What is the InChIKey of (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate?
The InChIKey is FKEXMTFJTMMOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11-5-6-12-8-14(17(21)19-16(12)7-11)10-25-18(22)13-3-2-4-15(9-13)20(23)24/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate?
(7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate has a molecular weight of 338.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-1H-quinolin-3-yl)methyl 3-nitrobenzoate is sourced from PubChem (CID 944329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).