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

C16H12ClN3O3 — CID 750996

IUPAC2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1
InChIInChI=1S/C16H12ClN3O3/c17-12-5-1-2-6-14(12)22-10-15-20-13(8-18)16(23-15)19-9-11-4-3-7-21-11/h1-7,19H,9-10H2
InChIKeyZRHLOQUYYSCRBE-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.98
Rot. Bonds6

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

2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 750996) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID750996
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1
InChIInChI=1S/C16H12ClN3O3/c17-12-5-1-2-6-14(12)22-10-15-20-13(8-18)16(23-15)19-9-11-4-3-7-21-11/h1-7,19H,9-10H2
InChIKeyZRHLOQUYYSCRBE-UHFFFAOYSA-N
XLogP3.98
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 750996) is 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is ZRHLOQUYYSCRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-12-5-1-2-6-14(12)22-10-15-20-13(8-18)16(23-15)19-9-11-4-3-7-21-11/h1-7,19H,9-10H2.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 329.74 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-5-(furan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 750996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).