methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate

C13H12Cl2O2 — CID 23567178

IUPACmethyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate
SMILESCOC(=O)C1=CCCCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C13H12Cl2O2/c1-17-13(16)10-5-3-2-4-9-8(10)6-7-11(14)12(9)15/h5-7H,2-4H2,1H3
InChIKeyNPSLQTQTZKWKAW-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.89
Rot. Bonds1

About methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate

methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate (PubChem CID 23567178) has the molecular formula C13H12Cl2O2 and a molecular weight of 271.14 g/mol. Its IUPAC name is methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate
PubChem CID23567178
Molecular FormulaC13H12Cl2O2
Molecular Weight271.14 g/mol
Exact Mass270.02
IUPAC Namemethyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate
SMILESCOC(=O)C1=CCCCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C13H12Cl2O2/c1-17-13(16)10-5-3-2-4-9-8(10)6-7-11(14)12(9)15/h5-7H,2-4H2,1H3
InChIKeyNPSLQTQTZKWKAW-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-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 methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate?
The IUPAC name of methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate (CID 23567178) is methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate.
What is the SMILES notation for methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate?
The canonical SMILES for methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate is COC(=O)C1=CCCCc2c1ccc(Cl)c2Cl.
What is the InChIKey of methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate?
The InChIKey is NPSLQTQTZKWKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O2/c1-17-13(16)10-5-3-2-4-9-8(10)6-7-11(14)12(9)15/h5-7H,2-4H2,1H3.
What are the key properties of methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate?
methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate has a molecular weight of 271.14 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-dichloro-8,9-dihydro-7H-benzo[7]annulene-5-carboxylate is sourced from PubChem (CID 23567178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).