(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate

C16H13BrN2O3 — CID 2999072

IUPAC(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
SMILESO=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O3/c17-12-6-4-11(5-7-12)16(20)21-10-13-9-15(19-22-13)14-3-1-2-8-18-14/h1-8,13H,9-10H2
InChIKeyPFMFMPNTPFQDIG-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.19
Rot. Bonds4

About (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate

(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate (PubChem CID 2999072) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate.

Molecular Properties

Compound Name(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
PubChem CID2999072
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
SMILESO=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O3/c17-12-6-4-11(5-7-12)16(20)21-10-13-9-15(19-22-13)14-3-1-2-8-18-14/h1-8,13H,9-10H2
InChIKeyPFMFMPNTPFQDIG-UHFFFAOYSA-N
XLogP3.19
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate?
The IUPAC name of (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate (CID 2999072) is (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate.
What is the SMILES notation for (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate?
The canonical SMILES for (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate is O=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1.
What is the InChIKey of (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate?
The InChIKey is PFMFMPNTPFQDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-12-6-4-11(5-7-12)16(20)21-10-13-9-15(19-22-13)14-3-1-2-8-18-14/h1-8,13H,9-10H2.
What are the key properties of (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate?
(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate has a molecular weight of 361.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate is sourced from PubChem (CID 2999072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).