8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile

C15H18N4O2 — CID 4022623

IUPAC8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
SMILES[H]/N=C1\N=C2OC3(C)OC(CCCC)C2(C#N)C1(C#N)C3C
InChIInChI=1S/C15H18N4O2/c1-4-5-6-10-15(8-17)12-19-11(18)14(15,7-16)9(2)13(3,20-10)21-12/h9-10,18H,4-6H2,1-3H3/b18-11-
InChIKeyIPNIKLODWZFANW-WQRHYEAKSA-N
MW286.34 g/mol
LogP2.37
Rot. Bonds3

About 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile

8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (PubChem CID 4022623) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile.

Molecular Properties

Compound Name8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
PubChem CID4022623
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
SMILES[H]/N=C1\N=C2OC3(C)OC(CCCC)C2(C#N)C1(C#N)C3C
InChIInChI=1S/C15H18N4O2/c1-4-5-6-10-15(8-17)12-19-11(18)14(15,7-16)9(2)13(3,20-10)21-12/h9-10,18H,4-6H2,1-3H3/b18-11-
InChIKeyIPNIKLODWZFANW-WQRHYEAKSA-N
XLogP2.37
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The IUPAC name of 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (CID 4022623) is 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile.
What is the SMILES notation for 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The canonical SMILES for 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile is [H]/N=C1\N=C2OC3(C)OC(CCCC)C2(C#N)C1(C#N)C3C.
What is the InChIKey of 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The InChIKey is IPNIKLODWZFANW-WQRHYEAKSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-4-5-6-10-15(8-17)12-19-11(18)14(15,7-16)9(2)13(3,20-10)21-12/h9-10,18H,4-6H2,1-3H3/b18-11-.
What are the key properties of 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile has a molecular weight of 286.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile is sourced from PubChem (CID 4022623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).