butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate

C13H14N2O3 — CID 134693333

IUPACbutyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C13H14N2O3/c1-2-3-7-18-13(17)10-8-9-5-4-6-14-11(9)15-12(10)16/h4-6,8H,2-3,7H2,1H3,(H,14,15,16)
InChIKeyQKXDMQHVHYEDJX-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.88
Rot. Bonds4

About butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate

butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate (PubChem CID 134693333) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
PubChem CID134693333
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namebutyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C13H14N2O3/c1-2-3-7-18-13(17)10-8-9-5-4-6-14-11(9)15-12(10)16/h4-6,8H,2-3,7H2,1H3,(H,14,15,16)
InChIKeyQKXDMQHVHYEDJX-UHFFFAOYSA-N
XLogP1.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 11564777
(2-hydroxyphenyl) 2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 154452636
2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 156702855
butyl 2-chloropyridine-3-carboxylate
CID 11310412
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 3-bromopyridine-2-carboxylate
CID 107519649
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
N-[(E)-1-(4-aminophenyl)ethylideneamino]-2-oxo-1H-1,8-naphthyridine-3-carboxamide
CID 11809403
butyl 1H-indole-2-carboxylate
CID 54052397
diethyl 2-oxo-1H-quinoline-3,8-dicarboxylate
CID 6501538

Frequently Asked Questions

What is the IUPAC name of butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate (CID 134693333) is butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate is CCCCOC(=O)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The InChIKey is QKXDMQHVHYEDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-3-7-18-13(17)10-8-9-5-4-6-14-11(9)15-12(10)16/h4-6,8H,2-3,7H2,1H3,(H,14,15,16).
What are the key properties of butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate?
butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 134693333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).