ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene

C13H19N — CID 142460566

IUPACethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene
SMILESC=CC1=CC=C=CC(C(C)C)=N1.CC
InChIInChI=1S/C11H13N.C2H6/c1-4-10-7-5-6-8-11(12-10)9(2)3;1-2/h4-5,7-9H,1H2,2-3H3;1-2H3
InChIKeyLENJIZBQUHKMSD-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.90
Rot. Bonds2

About ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene

ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene (PubChem CID 142460566) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Nameethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene
PubChem CID142460566
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Nameethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene
SMILESC=CC1=CC=C=CC(C(C)C)=N1.CC
InChIInChI=1S/C11H13N.C2H6/c1-4-10-7-5-6-8-11(12-10)9(2)3;1-2/h4-5,7-9H,1H2,2-3H3;1-2H3
InChIKeyLENJIZBQUHKMSD-UHFFFAOYSA-N
XLogP3.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene?
The IUPAC name of ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene (CID 142460566) is ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene is C=CC1=CC=C=CC(C(C)C)=N1.CC.
What is the InChIKey of ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene?
The InChIKey is LENJIZBQUHKMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C2H6/c1-4-10-7-5-6-8-11(12-10)9(2)3;1-2/h4-5,7-9H,1H2,2-3H3;1-2H3.
What are the key properties of ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene?
ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene has a molecular weight of 189.30 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-7-propan-2-yl-1-azacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 142460566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).