ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate

C14H15N3O5 — CID 12737477

IUPACethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIInChI=1S/C14H15N3O5/c1-3-22-11(18)8-15-12-9-6-4-5-7-10(9)16(2)14(19)13(12)17(20)21/h4-7,15H,3,8H2,1-2H3
InChIKeyPOHRJGQVLWROJH-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.42
Rot. Bonds5

About ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate

ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate (PubChem CID 12737477) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate
PubChem CID12737477
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Nameethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIInChI=1S/C14H15N3O5/c1-3-22-11(18)8-15-12-9-6-4-5-7-10(9)16(2)14(19)13(12)17(20)21/h4-7,15H,3,8H2,1-2H3
InChIKeyPOHRJGQVLWROJH-UHFFFAOYSA-N
XLogP1.42
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.42
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 ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate (CID 12737477) is ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate is CCOC(=O)CNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12.
What is the InChIKey of ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate?
The InChIKey is POHRJGQVLWROJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-3-22-11(18)8-15-12-9-6-4-5-7-10(9)16(2)14(19)13(12)17(20)21/h4-7,15H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate?
ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate has a molecular weight of 305.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate is sourced from PubChem (CID 12737477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).