3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline

C16H18N2 — CID 23265950

IUPAC3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline
SMILES[2H]C1NN(CC)c2ccccc2C1c1ccccc1
InChIInChI=1S/C16H18N2/c1-2-18-16-11-7-6-10-14(16)15(12-17-18)13-8-4-3-5-9-13/h3-11,15,17H,2,12H2,1H3/i12D
InChIKeyNBEZFQIZOILIEQ-UQBWLURTSA-N
MW239.34 g/mol
LogP3.16
Rot. Bonds2

About 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline

3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline (PubChem CID 23265950) has the molecular formula C16H18N2 and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline.

Molecular Properties

Compound Name3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline
PubChem CID23265950
Molecular FormulaC16H18N2
Molecular Weight239.34 g/mol
Exact Mass239.15
IUPAC Name3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline
SMILES[2H]C1NN(CC)c2ccccc2C1c1ccccc1
InChIInChI=1S/C16H18N2/c1-2-18-16-11-7-6-10-14(16)15(12-17-18)13-8-4-3-5-9-13/h3-11,15,17H,2,12H2,1H3/i12D
InChIKeyNBEZFQIZOILIEQ-UQBWLURTSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline?
The IUPAC name of 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline (CID 23265950) is 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline.
What is the SMILES notation for 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline?
The canonical SMILES for 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline is [2H]C1NN(CC)c2ccccc2C1c1ccccc1.
What is the InChIKey of 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline?
The InChIKey is NBEZFQIZOILIEQ-UQBWLURTSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-18-16-11-7-6-10-14(16)15(12-17-18)13-8-4-3-5-9-13/h3-11,15,17H,2,12H2,1H3/i12D.
What are the key properties of 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline?
3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline has a molecular weight of 239.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline is sourced from PubChem (CID 23265950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).