(3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile

C13H15N4O2+ — CID 6920967

IUPAC(3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile
SMILESCC1=CC[C@@]2(C#N)C3([NH+]=C(N)[C@]2(C#N)C1)OCCO3
InChIInChI=1S/C13H14N4O2/c1-9-2-3-12(8-15)11(6-9,7-14)10(16)17-13(12)18-4-5-19-13/h2H,3-6H2,1H3,(H2,16,17)/p+1/t11-,12+/m1/s1
InChIKeyVOVRHYJXRBXJDF-NEPJUHHUSA-O
MW259.29 g/mol
LogP-1.10
Rot. Bonds

About (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile

(3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile (PubChem CID 6920967) has the molecular formula C13H15N4O2+ and a molecular weight of 259.29 g/mol. Its IUPAC name is (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile.

Molecular Properties

Compound Name(3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile
PubChem CID6920967
Molecular FormulaC13H15N4O2+
Molecular Weight259.29 g/mol
Exact Mass259.12
IUPAC Name(3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile
SMILESCC1=CC[C@@]2(C#N)C3([NH+]=C(N)[C@]2(C#N)C1)OCCO3
InChIInChI=1S/C13H14N4O2/c1-9-2-3-12(8-15)11(6-9,7-14)10(16)17-13(12)18-4-5-19-13/h2H,3-6H2,1H3,(H2,16,17)/p+1/t11-,12+/m1/s1
InChIKeyVOVRHYJXRBXJDF-NEPJUHHUSA-O
XLogP-1.10
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile
CID 56933866
1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea
CID 1413542
(1'S,5'R,6'R)-2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7099615
(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608317
(1'S,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608481
(1'S,5'R,6'S)-2'-amino-6'-(4-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608495
(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608259
(1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7127486
(1'S,5'R,6'S)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7319540
(1'S,5'R,6'R)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7319542
(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608554
6'-methylspiro[1,3-dioxolane-2,3'-4,4a,5,8-tetrahydro-2H-benzo[7]annulene]-9',9'-dicarbonitrile
CID 134348163

Frequently Asked Questions

What is the IUPAC name of (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile?
The IUPAC name of (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile (CID 6920967) is (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile.
What is the SMILES notation for (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile?
The canonical SMILES for (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile is CC1=CC[C@@]2(C#N)C3([NH+]=C(N)[C@]2(C#N)C1)OCCO3.
What is the InChIKey of (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile?
The InChIKey is VOVRHYJXRBXJDF-NEPJUHHUSA-O. The full InChI is InChI=1S/C13H14N4O2/c1-9-2-3-12(8-15)11(6-9,7-14)10(16)17-13(12)18-4-5-19-13/h2H,3-6H2,1H3,(H2,16,17)/p+1/t11-,12+/m1/s1.
What are the key properties of (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile?
(3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile has a molecular weight of 259.29 g/mol, XLogP of -1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile is sourced from PubChem (CID 6920967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).