3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene

C11H15N — CID 129159225

IUPAC3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCCC1=CN=C=CC=C1C(C)C
InChIInChI=1S/C11H15N/c1-4-10-8-12-7-5-6-11(10)9(2)3/h5-6,8-9H,4H2,1-3H3
InChIKeyBQRZYHXFVRSRRV-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.10
Rot. Bonds2

About 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene

3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 129159225) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID129159225
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCCC1=CN=C=CC=C1C(C)C
InChIInChI=1S/C11H15N/c1-4-10-8-12-7-5-6-11(10)9(2)3/h5-6,8-9H,4H2,1-3H3
InChIKeyBQRZYHXFVRSRRV-UHFFFAOYSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene (CID 129159225) is 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene is CCC1=CN=C=CC=C1C(C)C.
What is the InChIKey of 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is BQRZYHXFVRSRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-4-10-8-12-7-5-6-11(10)9(2)3/h5-6,8-9H,4H2,1-3H3.
What are the key properties of 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 161.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 129159225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).