3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene

C16H17ClO — CID 79837495

IUPAC3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene
SMILESCOc1cc2c(c3ccccc13)C(C)(C)CC2Cl
InChIInChI=1S/C16H17ClO/c1-16(2)9-13(17)12-8-14(18-3)10-6-4-5-7-11(10)15(12)16/h4-8,13H,9H2,1-3H3
InChIKeySAKBTTAIOMCFLC-UHFFFAOYSA-N
MW260.76 g/mol
LogP4.81
Rot. Bonds1

About 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene

3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene (PubChem CID 79837495) has the molecular formula C16H17ClO and a molecular weight of 260.76 g/mol. Its IUPAC name is 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene.

Molecular Properties

Compound Name3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene
PubChem CID79837495
Molecular FormulaC16H17ClO
Molecular Weight260.76 g/mol
Exact Mass260.10
IUPAC Name3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene
SMILESCOc1cc2c(c3ccccc13)C(C)(C)CC2Cl
InChIInChI=1S/C16H17ClO/c1-16(2)9-13(17)12-8-14(18-3)10-6-4-5-7-11(10)15(12)16/h4-8,13H,9H2,1-3H3
InChIKeySAKBTTAIOMCFLC-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 54.81
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 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene?
The IUPAC name of 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene (CID 79837495) is 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene.
What is the SMILES notation for 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene?
The canonical SMILES for 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene is COc1cc2c(c3ccccc13)C(C)(C)CC2Cl.
What is the InChIKey of 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene?
The InChIKey is SAKBTTAIOMCFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO/c1-16(2)9-13(17)12-8-14(18-3)10-6-4-5-7-11(10)15(12)16/h4-8,13H,9H2,1-3H3.
What are the key properties of 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene?
3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene has a molecular weight of 260.76 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-1,1-dimethyl-2,3-dihydrocyclopenta[a]naphthalene is sourced from PubChem (CID 79837495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).