ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate

C15H15ClN2O3 — CID 12818623

IUPACethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(Cl)c2ccc(C)nc21
InChIInChI=1S/C15H15ClN2O3/c1-4-8-18-13-10(7-6-9(3)17-13)12(16)11(14(18)19)15(20)21-5-2/h4,6-7H,1,5,8H2,2-3H3
InChIKeyNCFHNKZEKIFOSE-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.72
Rot. Bonds4

About ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate

ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate (PubChem CID 12818623) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate
PubChem CID12818623
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Nameethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(Cl)c2ccc(C)nc21
InChIInChI=1S/C15H15ClN2O3/c1-4-8-18-13-10(7-6-9(3)17-13)12(16)11(14(18)19)15(20)21-5-2/h4,6-7H,1,5,8H2,2-3H3
InChIKeyNCFHNKZEKIFOSE-UHFFFAOYSA-N
XLogP2.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate (CID 12818623) is ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate is C=CCn1c(=O)c(C(=O)OCC)c(Cl)c2ccc(C)nc21.
What is the InChIKey of ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is NCFHNKZEKIFOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-4-8-18-13-10(7-6-9(3)17-13)12(16)11(14(18)19)15(20)21-5-2/h4,6-7H,1,5,8H2,2-3H3.
What are the key properties of ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate?
ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-7-methyl-2-oxo-1-prop-2-enyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 12818623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).