ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate

C10H9Cl2NO2 — CID 123562975

IUPACethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate
SMILESC=C1C=C(Cl)C(C(=O)OCC)=CN=C1Cl
InChIInChI=1S/C10H9Cl2NO2/c1-3-15-10(14)7-5-13-9(12)6(2)4-8(7)11/h4-5H,2-3H2,1H3
InChIKeyKLUWRHDFCUIKHK-UHFFFAOYSA-N
MW246.09 g/mol
LogP2.76
Rot. Bonds2

About ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate

ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate (PubChem CID 123562975) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate
PubChem CID123562975
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Nameethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate
SMILESC=C1C=C(Cl)C(C(=O)OCC)=CN=C1Cl
InChIInChI=1S/C10H9Cl2NO2/c1-3-15-10(14)7-5-13-9(12)6(2)4-8(7)11/h4-5H,2-3H2,1H3
InChIKeyKLUWRHDFCUIKHK-UHFFFAOYSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate?
The IUPAC name of ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate (CID 123562975) is ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate.
What is the SMILES notation for ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate?
The canonical SMILES for ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate is C=C1C=C(Cl)C(C(=O)OCC)=CN=C1Cl.
What is the InChIKey of ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate?
The InChIKey is KLUWRHDFCUIKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-3-15-10(14)7-5-13-9(12)6(2)4-8(7)11/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate?
ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate has a molecular weight of 246.09 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-dichloro-6-methylideneazepine-3-carboxylate is sourced from PubChem (CID 123562975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).