ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C15H20ClN3O2 — CID 143871007

IUPACethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC.CCOC(=O)N1CCc2nc(Cl)c(C#N)cc2C1C
InChIInChI=1S/C13H14ClN3O2.C2H6/c1-3-19-13(18)17-5-4-11-10(8(17)2)6-9(7-15)12(14)16-11;1-2/h6,8H,3-5H2,1-2H3;1-2H3
InChIKeyYSPJLPVVMMCHQG-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.71
Rot. Bonds1

About ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 143871007) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID143871007
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Nameethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC.CCOC(=O)N1CCc2nc(Cl)c(C#N)cc2C1C
InChIInChI=1S/C13H14ClN3O2.C2H6/c1-3-19-13(18)17-5-4-11-10(8(17)2)6-9(7-15)12(14)16-11;1-2/h6,8H,3-5H2,1-2H3;1-2H3
InChIKeyYSPJLPVVMMCHQG-UHFFFAOYSA-N
XLogP3.71
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-3-cyano-5-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 58155445
2-chloro-7-methyl-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 82611382
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane
CID 144524193
ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957283
ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11120813
2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3779818
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
CID 63460303
2-chloro-6-oxo-7,8-dihydro-5H-quinoline-3-carbonitrile
CID 84674722
ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
CID 154505737

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 143871007) is ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC.CCOC(=O)N1CCc2nc(Cl)c(C#N)cc2C1C.
What is the InChIKey of ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is YSPJLPVVMMCHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2.C2H6/c1-3-19-13(18)17-5-4-11-10(8(17)2)6-9(7-15)12(14)16-11;1-2/h6,8H,3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 309.80 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-chloro-3-cyano-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 143871007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).