4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile

C14H9ClN2O — CID 2799099

IUPAC4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile
SMILESN#Cc1ccc(C2Nc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C14H9ClN2O/c15-11-5-6-13-12(7-11)17-14(18-13)10-3-1-9(8-16)2-4-10/h1-7,14,17H
InChIKeySURMLYJWLLIAHN-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.71
Rot. Bonds1

About 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile

4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile (PubChem CID 2799099) has the molecular formula C14H9ClN2O and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile
PubChem CID2799099
Molecular FormulaC14H9ClN2O
Molecular Weight256.69 g/mol
Exact Mass256.04
IUPAC Name4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile
SMILESN#Cc1ccc(C2Nc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C14H9ClN2O/c15-11-5-6-13-12(7-11)17-14(18-13)10-3-1-9(8-16)2-4-10/h1-7,14,17H
InChIKeySURMLYJWLLIAHN-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile?
The IUPAC name of 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile (CID 2799099) is 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile?
The canonical SMILES for 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile is N#Cc1ccc(C2Nc3cc(Cl)ccc3O2)cc1.
What is the InChIKey of 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile?
The InChIKey is SURMLYJWLLIAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O/c15-11-5-6-13-12(7-11)17-14(18-13)10-3-1-9(8-16)2-4-10/h1-7,14,17H.
What are the key properties of 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile?
4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile has a molecular weight of 256.69 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)benzonitrile is sourced from PubChem (CID 2799099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).