methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate

C15H16BrNO3 — CID 135155937

IUPACmethyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc3cc(Br)ccc3o2)CC1
InChIInChI=1S/C15H16BrNO3/c1-19-15(18)10-4-2-9(3-5-10)14-17-12-8-11(16)6-7-13(12)20-14/h6-10H,2-5H2,1H3
InChIKeyIBDWBDYKGZAUPP-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.04
Rot. Bonds2

About methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate

methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 135155937) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
PubChem CID135155937
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc3cc(Br)ccc3o2)CC1
InChIInChI=1S/C15H16BrNO3/c1-19-15(18)10-4-2-9(3-5-10)14-17-12-8-11(16)6-7-13(12)20-14/h6-10H,2-5H2,1H3
InChIKeyIBDWBDYKGZAUPP-UHFFFAOYSA-N
XLogP4.04
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate (CID 135155937) is methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc3cc(Br)ccc3o2)CC1.
What is the InChIKey of methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is IBDWBDYKGZAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-19-15(18)10-4-2-9(3-5-10)14-17-12-8-11(16)6-7-13(12)20-14/h6-10H,2-5H2,1H3.
What are the key properties of methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate?
methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 135155937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).