2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine

C13H19N — CID 90244216

IUPAC2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine
SMILESC=C1CC=CC(=C(C)C)C(=C(C)C)N1
InChIInChI=1S/C13H19N/c1-9(2)12-8-6-7-11(5)14-13(12)10(3)4/h6,8,14H,5,7H2,1-4H3
InChIKeyCIOUSZGASRMFFP-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.68
Rot. Bonds

About 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine

2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine (PubChem CID 90244216) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine.

Molecular Properties

Compound Name2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine
PubChem CID90244216
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine
SMILESC=C1CC=CC(=C(C)C)C(=C(C)C)N1
InChIInChI=1S/C13H19N/c1-9(2)12-8-6-7-11(5)14-13(12)10(3)4/h6,8,14H,5,7H2,1-4H3
InChIKeyCIOUSZGASRMFFP-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine?
The IUPAC name of 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine (CID 90244216) is 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine.
What is the SMILES notation for 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine?
The canonical SMILES for 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine is C=C1CC=CC(=C(C)C)C(=C(C)C)N1.
What is the InChIKey of 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine?
The InChIKey is CIOUSZGASRMFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-9(2)12-8-6-7-11(5)14-13(12)10(3)4/h6,8,14H,5,7H2,1-4H3.
What are the key properties of 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine?
2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine has a molecular weight of 189.30 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6,7-di(propan-2-ylidene)-3H-azepine is sourced from PubChem (CID 90244216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).