methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate

C14H17ClO2 — CID 171787690

IUPACmethyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate
SMILESCOC(=O)c1c(Cl)c(C)cc2c1CCCCC2
InChIInChI=1S/C14H17ClO2/c1-9-8-10-6-4-3-5-7-11(10)12(13(9)15)14(16)17-2/h8H,3-7H2,1-2H3
InChIKeyIBRPWJPWYMYZGQ-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.70
Rot. Bonds1

About methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate

methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate (PubChem CID 171787690) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate
PubChem CID171787690
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Namemethyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate
SMILESCOC(=O)c1c(Cl)c(C)cc2c1CCCCC2
InChIInChI=1S/C14H17ClO2/c1-9-8-10-6-4-3-5-7-11(10)12(13(9)15)14(16)17-2/h8H,3-7H2,1-2H3
InChIKeyIBRPWJPWYMYZGQ-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 84689437
methyl 6-chloro-5-(difluoromethoxy)-2,3-dihydro-1H-indene-4-carboxylate
CID 171787737
methyl 2-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 11521576
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone
CID 84700903
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
CID 117454483
diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
CID 102151340
2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129
2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 171787705
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 171787802
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate?
The IUPAC name of methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate (CID 171787690) is methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate?
The canonical SMILES for methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate is COC(=O)c1c(Cl)c(C)cc2c1CCCCC2.
What is the InChIKey of methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate?
The InChIKey is IBRPWJPWYMYZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-9-8-10-6-4-3-5-7-11(10)12(13(9)15)14(16)17-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate?
methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate has a molecular weight of 252.74 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate is sourced from PubChem (CID 171787690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).