5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C13H17ClO — CID 62735461

IUPAC5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1ccc(C)c2c1CCCCC2Cl
InChIInChI=1S/C13H17ClO/c1-9-7-8-12(15-2)10-5-3-4-6-11(14)13(9)10/h7-8,11H,3-6H2,1-2H3
InChIKeyHJNWRHFXJWNIBR-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.01
Rot. Bonds1

About 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 62735461) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID62735461
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1ccc(C)c2c1CCCCC2Cl
InChIInChI=1S/C13H17ClO/c1-9-7-8-12(15-2)10-5-3-4-6-11(14)13(9)10/h7-8,11H,3-6H2,1-2H3
InChIKeyHJNWRHFXJWNIBR-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 62735461) is 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is COc1ccc(C)c2c1CCCCC2Cl.
What is the InChIKey of 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is HJNWRHFXJWNIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9-7-8-12(15-2)10-5-3-4-6-11(14)13(9)10/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 224.73 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 62735461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).