(6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one

C11H16N2O — CID 155037653

IUPAC(6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one
SMILESC/N=C(C)/C=C1\C=CCCN(C)C1=O
InChIInChI=1S/C11H16N2O/c1-9(12-2)8-10-6-4-5-7-13(3)11(10)14/h4,6,8H,5,7H2,1-3H3/b10-8+,12-9+
InChIKeyOKDVZFWCLVCHGX-AXDLQRQNSA-N
MW192.26 g/mol
LogP1.42
Rot. Bonds1

About (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one

(6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one (PubChem CID 155037653) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one.

Molecular Properties

Compound Name(6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one
PubChem CID155037653
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one
SMILESC/N=C(C)/C=C1\C=CCCN(C)C1=O
InChIInChI=1S/C11H16N2O/c1-9(12-2)8-10-6-4-5-7-13(3)11(10)14/h4,6,8H,5,7H2,1-3H3/b10-8+,12-9+
InChIKeyOKDVZFWCLVCHGX-AXDLQRQNSA-N
XLogP1.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one?
The IUPAC name of (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one (CID 155037653) is (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one.
What is the SMILES notation for (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one?
The canonical SMILES for (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one is C/N=C(C)/C=C1\C=CCCN(C)C1=O.
What is the InChIKey of (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one?
The InChIKey is OKDVZFWCLVCHGX-AXDLQRQNSA-N. The full InChI is InChI=1S/C11H16N2O/c1-9(12-2)8-10-6-4-5-7-13(3)11(10)14/h4,6,8H,5,7H2,1-3H3/b10-8+,12-9+.
What are the key properties of (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one?
(6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one has a molecular weight of 192.26 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-1-methyl-6-(2-methyliminopropylidene)-2,3-dihydroazepin-7-one is sourced from PubChem (CID 155037653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).