2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine

C12H15N — CID 123171632

IUPAC2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine
SMILESC=C(C)C1=CN=C(CC)C(=C)C=C1
InChIInChI=1S/C12H15N/c1-5-12-10(4)6-7-11(8-13-12)9(2)3/h6-8H,2,4-5H2,1,3H3
InChIKeyUJXCZSRJOXSWOO-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.42
Rot. Bonds2

About 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine

2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine (PubChem CID 123171632) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine.

Molecular Properties

Compound Name2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine
PubChem CID123171632
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine
SMILESC=C(C)C1=CN=C(CC)C(=C)C=C1
InChIInChI=1S/C12H15N/c1-5-12-10(4)6-7-11(8-13-12)9(2)3/h6-8H,2,4-5H2,1,3H3
InChIKeyUJXCZSRJOXSWOO-UHFFFAOYSA-N
XLogP3.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
(6Z,12Z)-benzo[c][1,5]benzodiazocine
CID 15960347
(1Z)-1-Benzazocine
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2H-1,4-Benzodiazepine
CID 21162934
2-methyl-3H-azepine
CID 23594836
Dibenz[b,f]azocine
CID 23633137
Methyl(ethyl) 3h azepine
CID 91189360
10,11-Dihydro-dibenzazepine
CID 126697729
1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine
CID 129215964
ethane;5-methyl-2-(trifluoromethyl)-3H-azepine
CID 143347215
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
CID 144248551

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine?
The IUPAC name of 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine (CID 123171632) is 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine.
What is the SMILES notation for 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine?
The canonical SMILES for 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine is C=C(C)C1=CN=C(CC)C(=C)C=C1.
What is the InChIKey of 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine?
The InChIKey is UJXCZSRJOXSWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-5-12-10(4)6-7-11(8-13-12)9(2)3/h6-8H,2,4-5H2,1,3H3.
What are the key properties of 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine?
2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine has a molecular weight of 173.26 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methylidene-6-prop-1-en-2-ylazepine is sourced from PubChem (CID 123171632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).