3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene

C12H17N — CID 129274019

IUPAC3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CC=C=NC=C1C(C)C
InChIInChI=1S/C12H17N/c1-9(2)11-6-5-7-13-8-12(11)10(3)4/h5-6,8-10H,1-4H3
InChIKeyZTUTZXWHQVVUIC-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.35
Rot. Bonds2

About 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene

3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 129274019) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID129274019
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CC=C=NC=C1C(C)C
InChIInChI=1S/C12H17N/c1-9(2)11-6-5-7-13-8-12(11)10(3)4/h5-6,8-10H,1-4H3
InChIKeyZTUTZXWHQVVUIC-UHFFFAOYSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene (CID 129274019) is 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene is CC(C)C1=CC=C=NC=C1C(C)C.
What is the InChIKey of 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is ZTUTZXWHQVVUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-9(2)11-6-5-7-13-8-12(11)10(3)4/h5-6,8-10H,1-4H3.
What are the key properties of 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene?
3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 175.28 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 129274019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).