2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile

C15H9ClN2O2 — CID 8986663

IUPAC2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C15H9ClN2O2/c16-12-5-6-13-14(7-12)20-15(19)18(13)9-11-4-2-1-3-10(11)8-17/h1-7H,9H2
InChIKeyMQOFBOJMTYCJLN-UHFFFAOYSA-N
MW284.70 g/mol
LogP3.17
Rot. Bonds2

About 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile

2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile (PubChem CID 8986663) has the molecular formula C15H9ClN2O2 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
PubChem CID8986663
Molecular FormulaC15H9ClN2O2
Molecular Weight284.70 g/mol
Exact Mass284.04
IUPAC Name2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C15H9ClN2O2/c16-12-5-6-13-14(7-12)20-15(19)18(13)9-11-4-2-1-3-10(11)8-17/h1-7H,9H2
InChIKeyMQOFBOJMTYCJLN-UHFFFAOYSA-N
XLogP3.17
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
CID 82357369
2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 82344597
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
CID 8986046
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
CID 9471874
4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
CID 107905067
3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 114862472
6-chloro-3-[(6-fluoroquinolin-8-yl)methyl]-1,3-benzoxazol-2-one
CID 38830894
6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
CID 19900716
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
6-chloro-3-[(2-fluoroanilino)methyl]-1,3-benzoxazol-2-one
CID 23992927

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile (CID 8986663) is 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The InChIKey is MQOFBOJMTYCJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2/c16-12-5-6-13-14(7-12)20-15(19)18(13)9-11-4-2-1-3-10(11)8-17/h1-7H,9H2.
What are the key properties of 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile has a molecular weight of 284.70 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 8986663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).