3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene

C12H17N — CID 91147821

IUPAC3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene
SMILESCC(C)C1=C=CN=CC(C(C)C)=C1
InChIInChI=1S/C12H17N/c1-9(2)11-5-6-13-8-12(7-11)10(3)4/h6-10H,1-4H3
InChIKeySHICQFKYNCNJOS-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.35
Rot. Bonds2

About 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene

3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene (PubChem CID 91147821) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene.

Molecular Properties

Compound Name3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene
PubChem CID91147821
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene
SMILESCC(C)C1=C=CN=CC(C(C)C)=C1
InChIInChI=1S/C12H17N/c1-9(2)11-5-6-13-8-12(7-11)10(3)4/h6-10H,1-4H3
InChIKeySHICQFKYNCNJOS-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 ≤ 500175.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(E,2Z)-2-ethylidene-N-[(Z)-1-fluoro-2-methylbut-1-enyl]-3-methylhept-3-en-1-imine
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3,6-ditert-butyl-3H-azepine
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3,6-ditert-butyl-4H-azepine
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5-ethyl-6-fluoro-3H-azepine
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3,6-dimethyl-3H-azepine
CID 10103165
6-propyl-3H-azepine
CID 53671035
5,6-dimethyl-3H-azepine
CID 54481058
3-methyl-5-propan-2-yl-2H-pyridin-2-ide;yttrium
CID 57554353
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Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene?
The IUPAC name of 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene (CID 91147821) is 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene.
What is the SMILES notation for 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene?
The canonical SMILES for 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene is CC(C)C1=C=CN=CC(C(C)C)=C1.
What is the InChIKey of 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene?
The InChIKey is SHICQFKYNCNJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-9(2)11-5-6-13-8-12(7-11)10(3)4/h6-10H,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene?
3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene has a molecular weight of 175.27 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 3,5-di(propan-2-yl)-1-azacyclohepta-1,3,5,6-tetraene is sourced from PubChem (CID 91147821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).