5-methylidene-2-propan-2-yl-6-prop-2-enylazepine

C13H17N — CID 123526624

IUPAC5-methylidene-2-propan-2-yl-6-prop-2-enylazepine
SMILESC=CCC1=CN=C(C(C)C)C=CC1=C
InChIInChI=1S/C13H17N/c1-5-6-12-9-14-13(10(2)3)8-7-11(12)4/h5,7-10H,1,4,6H2,2-3H3
InChIKeyOQTCVWHHDWDHGQ-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.67
Rot. Bonds3

About 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine

5-methylidene-2-propan-2-yl-6-prop-2-enylazepine (PubChem CID 123526624) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine.

Molecular Properties

Compound Name5-methylidene-2-propan-2-yl-6-prop-2-enylazepine
PubChem CID123526624
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name5-methylidene-2-propan-2-yl-6-prop-2-enylazepine
SMILESC=CCC1=CN=C(C(C)C)C=CC1=C
InChIInChI=1S/C13H17N/c1-5-6-12-9-14-13(10(2)3)8-7-11(12)4/h5,7-10H,1,4,6H2,2-3H3
InChIKeyOQTCVWHHDWDHGQ-UHFFFAOYSA-N
XLogP3.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
Methyl(ethyl) 3h azepine
CID 91189360
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
(E)-N-ethenyl-6-fluoro-2,5-dimethylhex-4-en-3-imine
CID 155204692
(3Z,5E)-N-[(E)-2,3-dimethylbut-1-enyl]-5-fluorohepta-3,5-dien-2-imine
CID 170081889
N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine
CID 174202912
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
2,5-dimethyl-3H-azepine
CID 11819081
1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine
CID 142120016
4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole
CID 142825982
(Z)-N-ethenyl-3-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4,5-dimethylhept-3-en-2-imine
CID 144383744
(3Z)-11-fluoro-4-methyl-2-azabicyclo[6.5.0]trideca-1,3,6,10,12-pentaene
CID 144450432

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine?
The IUPAC name of 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine (CID 123526624) is 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine.
What is the SMILES notation for 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine?
The canonical SMILES for 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine is C=CCC1=CN=C(C(C)C)C=CC1=C.
What is the InChIKey of 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine?
The InChIKey is OQTCVWHHDWDHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-5-6-12-9-14-13(10(2)3)8-7-11(12)4/h5,7-10H,1,4,6H2,2-3H3.
What are the key properties of 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine?
5-methylidene-2-propan-2-yl-6-prop-2-enylazepine has a molecular weight of 187.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2-propan-2-yl-6-prop-2-enylazepine is sourced from PubChem (CID 123526624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).