1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene

C11H9BrO — CID 176840971

IUPAC1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene
SMILES[2H]c1c([2H])c([2H])c2c(Br)c(OC)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3/i2D,3D,4D,5D,6D,7D
InChIKeyXNIGURFWNPLWJM-IAKNLNTOSA-N
MW243.13 g/mol
LogP3.61
Rot. Bonds1

About 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene

1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene (PubChem CID 176840971) has the molecular formula C11H9BrO and a molecular weight of 243.13 g/mol. Its IUPAC name is 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene.

Molecular Properties

Compound Name1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene
PubChem CID176840971
Molecular FormulaC11H9BrO
Molecular Weight243.13 g/mol
Exact Mass242.02
IUPAC Name1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene
SMILES[2H]c1c([2H])c([2H])c2c(Br)c(OC)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3/i2D,3D,4D,5D,6D,7D
InChIKeyXNIGURFWNPLWJM-IAKNLNTOSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene?
The IUPAC name of 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene (CID 176840971) is 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene.
What is the SMILES notation for 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene?
The canonical SMILES for 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene is [2H]c1c([2H])c([2H])c2c(Br)c(OC)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene?
The InChIKey is XNIGURFWNPLWJM-IAKNLNTOSA-N. The full InChI is InChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3/i2D,3D,4D,5D,6D,7D.
What are the key properties of 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene?
1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene has a molecular weight of 243.13 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene is sourced from PubChem (CID 176840971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).