2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane

C16H15BrO2 — CID 139602750

IUPAC2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane
SMILESBrc1cc(CC2CO2)cc2cccc(CC3CO3)c12
InChIInChI=1S/C16H15BrO2/c17-15-6-10(5-13-8-18-13)4-11-2-1-3-12(16(11)15)7-14-9-19-14/h1-4,6,13-14H,5,7-9H2
InChIKeyJBBLUBRNBVEFCX-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.48
Rot. Bonds4

About 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane

2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane (PubChem CID 139602750) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane
PubChem CID139602750
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane
SMILESBrc1cc(CC2CO2)cc2cccc(CC3CO3)c12
InChIInChI=1S/C16H15BrO2/c17-15-6-10(5-13-8-18-13)4-11-2-1-3-12(16(11)15)7-14-9-19-14/h1-4,6,13-14H,5,7-9H2
InChIKeyJBBLUBRNBVEFCX-UHFFFAOYSA-N
XLogP3.48
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane 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

1-Bromo-2-(methoxymethyl)naphthalene
CID 12385765
2-(1-bromonaphthalen-2-yl)-5-methyl-3,6-dihydro-2H-pyran
CID 101512804
2-(1-bromonaphthalen-2-yl)-4-methyl-3,6-dihydro-2H-pyran
CID 101512811
1-Bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene
CID 134832644
2-(1-bromonaphthalen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 134832709
1-Bromo-2-[1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene
CID 134833038
2-(1-bromonaphthalen-2-yl)-3,6-dihydro-2H-pyran
CID 134857293
1-Bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene
CID 134857316
1-(1-Bromonaphthalen-2-yl)but-3-en-1-ol
CID 134857392
2-(8-Bromonaphthalen-1-yl)ethan-1-ol
CID 12756730
2-Naphthaleneethanol, 1-bromo-
CID 14492155
2-(3-Bromonaphthalen-2-yl)ethanol
CID 19359609

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane?
The IUPAC name of 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane (CID 139602750) is 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane.
What is the SMILES notation for 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane?
The canonical SMILES for 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane is Brc1cc(CC2CO2)cc2cccc(CC3CO3)c12.
What is the InChIKey of 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane?
The InChIKey is JBBLUBRNBVEFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c17-15-6-10(5-13-8-18-13)4-11-2-1-3-12(16(11)15)7-14-9-19-14/h1-4,6,13-14H,5,7-9H2.
What are the key properties of 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane?
2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane has a molecular weight of 319.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-5-(oxiran-2-ylmethyl)naphthalen-2-yl]methyl]oxirane is sourced from PubChem (CID 139602750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).