ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate

C15H17ClN2O2 — CID 10756097

IUPACethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
SMILESCCOC(=O)N1C=C2c3cc(Cl)ccc3NCC2CC1
InChIInChI=1S/C15H17ClN2O2/c1-2-20-15(19)18-6-5-10-8-17-14-4-3-11(16)7-12(14)13(10)9-18/h3-4,7,9-10,17H,2,5-6,8H2,1H3
InChIKeyCFTCIVGKZHQITI-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.58
Rot. Bonds1

About ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate

ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate (PubChem CID 10756097) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
PubChem CID10756097
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Nameethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
SMILESCCOC(=O)N1C=C2c3cc(Cl)ccc3NCC2CC1
InChIInChI=1S/C15H17ClN2O2/c1-2-20-15(19)18-6-5-10-8-17-14-4-3-11(16)7-12(14)13(10)9-18/h3-4,7,9-10,17H,2,5-6,8H2,1H3
InChIKeyCFTCIVGKZHQITI-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate?
The IUPAC name of ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate (CID 10756097) is ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate is CCOC(=O)N1C=C2c3cc(Cl)ccc3NCC2CC1.
What is the InChIKey of ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate?
The InChIKey is CFTCIVGKZHQITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-2-20-15(19)18-6-5-10-8-17-14-4-3-11(16)7-12(14)13(10)9-18/h3-4,7,9-10,17H,2,5-6,8H2,1H3.
What are the key properties of ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate?
ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate has a molecular weight of 292.77 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-chloro-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate is sourced from PubChem (CID 10756097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).