4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole

C14H13BrN2O — CID 58373633

IUPAC4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole
SMILESCn1cnc([C@@H]2[C@H]3COc4ccc(Br)cc4[C@H]32)c1
InChIInChI=1S/C14H13BrN2O/c1-17-5-11(16-7-17)14-10-6-18-12-3-2-8(15)4-9(12)13(10)14/h2-5,7,10,13-14H,6H2,1H3/t10-,13+,14-/m0/s1
InChIKeyXOQBNTAYRJRKRI-GDLCADMTSA-N
MW305.18 g/mol
LogP3.07
Rot. Bonds1

About 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole

4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole (PubChem CID 58373633) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole.

Molecular Properties

Compound Name4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole
PubChem CID58373633
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole
SMILESCn1cnc([C@@H]2[C@H]3COc4ccc(Br)cc4[C@H]32)c1
InChIInChI=1S/C14H13BrN2O/c1-17-5-11(16-7-17)14-10-6-18-12-3-2-8(15)4-9(12)13(10)14/h2-5,7,10,13-14H,6H2,1H3/t10-,13+,14-/m0/s1
InChIKeyXOQBNTAYRJRKRI-GDLCADMTSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole?
The IUPAC name of 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole (CID 58373633) is 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole.
What is the SMILES notation for 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole?
The canonical SMILES for 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole is Cn1cnc([C@@H]2[C@H]3COc4ccc(Br)cc4[C@H]32)c1.
What is the InChIKey of 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole?
The InChIKey is XOQBNTAYRJRKRI-GDLCADMTSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-17-5-11(16-7-17)14-10-6-18-12-3-2-8(15)4-9(12)13(10)14/h2-5,7,10,13-14H,6H2,1H3/t10-,13+,14-/m0/s1.
What are the key properties of 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole?
4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole has a molecular weight of 305.18 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-methylimidazole is sourced from PubChem (CID 58373633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).