2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile

C16H12BrN3O3 — CID 3567596

IUPAC2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Br)cc2)oc1NCc1ccco1
InChIInChI=1S/C16H12BrN3O3/c17-11-3-5-12(6-4-11)22-10-15-20-14(8-18)16(23-15)19-9-13-2-1-7-21-13/h1-7,19H,9-10H2
InChIKeyKLNDIUBHMXQQTE-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.09
Rot. Bonds6

About 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 3567596) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID3567596
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Br)cc2)oc1NCc1ccco1
InChIInChI=1S/C16H12BrN3O3/c17-11-3-5-12(6-4-11)22-10-15-20-14(8-18)16(23-15)19-9-13-2-1-7-21-13/h1-7,19H,9-10H2
InChIKeyKLNDIUBHMXQQTE-UHFFFAOYSA-N
XLogP4.09
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 3567596) is 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccc(Br)cc2)oc1NCc1ccco1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is KLNDIUBHMXQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-11-3-5-12(6-4-11)22-10-15-20-14(8-18)16(23-15)19-9-13-2-1-7-21-13/h1-7,19H,9-10H2.
What are the key properties of 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 374.19 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3567596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).