3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene

C11H15N — CID 126647694

IUPAC3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene
SMILESCC1=C=NC=C(C(C)C)C=C1C
InChIInChI=1S/C11H15N/c1-8(2)11-5-9(3)10(4)6-12-7-11/h5,7-8H,1-4H3
InChIKeyXXAKXFWYZKJYBC-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.10
Rot. Bonds1

About 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene

3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene (PubChem CID 126647694) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene
PubChem CID126647694
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene
SMILESCC1=C=NC=C(C(C)C)C=C1C
InChIInChI=1S/C11H15N/c1-8(2)11-5-9(3)10(4)6-12-7-11/h5,7-8H,1-4H3
InChIKeyXXAKXFWYZKJYBC-UHFFFAOYSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene (CID 126647694) is 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene is CC1=C=NC=C(C(C)C)C=C1C.
What is the InChIKey of 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene?
The InChIKey is XXAKXFWYZKJYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-8(2)11-5-9(3)10(4)6-12-7-11/h5,7-8H,1-4H3.
What are the key properties of 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene?
3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene has a molecular weight of 161.25 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 126647694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).