4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile

C17H11Cl2N3O — CID 25023392

IUPAC4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(Cc3c(Cl)cccc3Cl)o2)cc1
InChIInChI=1S/C17H11Cl2N3O/c18-15-2-1-3-16(19)14(15)8-13-10-21-17(23-13)22-12-6-4-11(9-20)5-7-12/h1-7,10H,8H2,(H,21,22)
InChIKeyDWPGGLZFMSGRHB-UHFFFAOYSA-N
MW344.20 g/mol
LogP5.19
Rot. Bonds4

About 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile

4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile (PubChem CID 25023392) has the molecular formula C17H11Cl2N3O and a molecular weight of 344.20 g/mol. Its IUPAC name is 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile
PubChem CID25023392
Molecular FormulaC17H11Cl2N3O
Molecular Weight344.20 g/mol
Exact Mass343.03
IUPAC Name4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(Cc3c(Cl)cccc3Cl)o2)cc1
InChIInChI=1S/C17H11Cl2N3O/c18-15-2-1-3-16(19)14(15)8-13-10-21-17(23-13)22-12-6-4-11(9-20)5-7-12/h1-7,10H,8H2,(H,21,22)
InChIKeyDWPGGLZFMSGRHB-UHFFFAOYSA-N
XLogP5.19
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.20
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(2,6-dichloroanilino)-1,3,4-oxadiazol-2-yl]amino]benzonitrile
CID 25023332
4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71595759
N-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 23636122
4-(3-chloro-2-methylanilino)benzonitrile
CID 29031552
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505423
4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile
CID 162640026
N-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 23636126
4-[[4-chloro-6-[(2-chlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 22281690
N-(2-chlorophenyl)-2-(4-cyanoanilino)-1,3-benzoxazole-6-sulfonamide
CID 25348859
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
CID 11965601
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile (CID 25023392) is 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc(Cc3c(Cl)cccc3Cl)o2)cc1.
What is the InChIKey of 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile?
The InChIKey is DWPGGLZFMSGRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O/c18-15-2-1-3-16(19)14(15)8-13-10-21-17(23-13)22-12-6-4-11(9-20)5-7-12/h1-7,10H,8H2,(H,21,22).
What are the key properties of 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile?
4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile has a molecular weight of 344.20 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 25023392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).