2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C16H12ClFN4O2 — CID 3378632

IUPAC2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC1COC2(N=C(N)C3(C#N)C(c4ccc(Cl)c(F)c4)C23C#N)O1
InChIInChI=1S/C16H12ClFN4O2/c1-8-5-23-16(24-8)15(7-20)12(14(15,6-19)13(21)22-16)9-2-3-10(17)11(18)4-9/h2-4,8,12H,5H2,1H3,(H2,21,22)
InChIKeyHJWNIVRDPFKVLE-UHFFFAOYSA-N
MW346.75 g/mol
LogP2.06
Rot. Bonds1

About 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 3378632) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID3378632
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC1COC2(N=C(N)C3(C#N)C(c4ccc(Cl)c(F)c4)C23C#N)O1
InChIInChI=1S/C16H12ClFN4O2/c1-8-5-23-16(24-8)15(7-20)12(14(15,6-19)13(21)22-16)9-2-3-10(17)11(18)4-9/h2-4,8,12H,5H2,1H3,(H2,21,22)
InChIKeyHJWNIVRDPFKVLE-UHFFFAOYSA-N
XLogP2.06
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 3378632) is 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CC1COC2(N=C(N)C3(C#N)C(c4ccc(Cl)c(F)c4)C23C#N)O1.
What is the InChIKey of 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is HJWNIVRDPFKVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-8-5-23-16(24-8)15(7-20)12(14(15,6-19)13(21)22-16)9-2-3-10(17)11(18)4-9/h2-4,8,12H,5H2,1H3,(H2,21,22).
What are the key properties of 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 346.75 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-(4-chloro-3-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 3378632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).