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

Name: 3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₅N — CID 126647694

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene
PubChem CID	126647694
Molecular Formula	C₁₁H₁₅N
Molecular Weight	161.25 g/mol
Exact Mass	161.12
IUPAC Name	3,4-dimethyl-6-propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene
SMILES	CC1=C=NC=C(C(C)C)C=C1C
InChI	InChI=1S/C11H15N/c1-8(2)11-5-9(3)10(4)6-12-7-11/h5,7-8H,1-4H3
InChIKey	XXAKXFWYZKJYBC-UHFFFAOYSA-N
XLogP	3.10
TPSA	12.36 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	1
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	161.25
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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).

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Sources

PubChem CID 126647694 — identifiers, structure, computed properties (public domain)

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