3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol

C15H15ClO2 — CID 71324698

IUPAC3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol
SMILESCC(C)=CCc1c(Cl)c(O)c(O)c2ccccc12
InChIInChI=1S/C15H15ClO2/c1-9(2)7-8-11-10-5-3-4-6-12(10)14(17)15(18)13(11)16/h3-7,17-18H,8H2,1-2H3
InChIKeyJHVITUFXJFOJFT-UHFFFAOYSA-N
MW262.74 g/mol
LogP4.41
Rot. Bonds2

About 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol

3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol (PubChem CID 71324698) has the molecular formula C15H15ClO2 and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol.

Molecular Properties

Compound Name3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol
PubChem CID71324698
Molecular FormulaC15H15ClO2
Molecular Weight262.74 g/mol
Exact Mass262.08
IUPAC Name3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol
SMILESCC(C)=CCc1c(Cl)c(O)c(O)c2ccccc12
InChIInChI=1S/C15H15ClO2/c1-9(2)7-8-11-10-5-3-4-6-12(10)14(17)15(18)13(11)16/h3-7,17-18H,8H2,1-2H3
InChIKeyJHVITUFXJFOJFT-UHFFFAOYSA-N
XLogP4.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol?
The IUPAC name of 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol (CID 71324698) is 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol.
What is the SMILES notation for 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol?
The canonical SMILES for 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol is CC(C)=CCc1c(Cl)c(O)c(O)c2ccccc12.
What is the InChIKey of 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol?
The InChIKey is JHVITUFXJFOJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO2/c1-9(2)7-8-11-10-5-3-4-6-12(10)14(17)15(18)13(11)16/h3-7,17-18H,8H2,1-2H3.
What are the key properties of 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol?
3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol has a molecular weight of 262.74 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylbut-2-enyl)naphthalene-1,2-diol is sourced from PubChem (CID 71324698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).