1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane

C12H20N2 — CID 175756673

IUPAC1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane
SMILESCN1CCCN(C2=CCCC=C2)CC1
InChIInChI=1S/C12H20N2/c1-13-8-5-9-14(11-10-13)12-6-3-2-4-7-12/h3,6-7H,2,4-5,8-11H2,1H3
InChIKeyIOERFLGNMLOYBR-UHFFFAOYSA-N
MW192.31 g/mol
LogP1.86
Rot. Bonds1

About 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane

1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane (PubChem CID 175756673) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane
PubChem CID175756673
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane
SMILESCN1CCCN(C2=CCCC=C2)CC1
InChIInChI=1S/C12H20N2/c1-13-8-5-9-14(11-10-13)12-6-3-2-4-7-12/h3,6-7H,2,4-5,8-11H2,1H3
InChIKeyIOERFLGNMLOYBR-UHFFFAOYSA-N
XLogP1.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane (CID 175756673) is 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane is CN1CCCN(C2=CCCC=C2)CC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane?
The InChIKey is IOERFLGNMLOYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-13-8-5-9-14(11-10-13)12-6-3-2-4-7-12/h3,6-7H,2,4-5,8-11H2,1H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane?
1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane has a molecular weight of 192.31 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-4-methyl-1,4-diazepane is sourced from PubChem (CID 175756673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).