3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile

C11H9ClN4O — CID 114003414

IUPAC3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
SMILESCc1nonc1CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H9ClN4O/c1-7-11(16-17-15-7)6-14-10-3-2-8(5-13)4-9(10)12/h2-4,14H,6H2,1H3
InChIKeyGAVKQQKHOGEDIW-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.52
Rot. Bonds3

About 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile

3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile (PubChem CID 114003414) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
PubChem CID114003414
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
SMILESCc1nonc1CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H9ClN4O/c1-7-11(16-17-15-7)6-14-10-3-2-8(5-13)4-9(10)12/h2-4,14H,6H2,1H3
InChIKeyGAVKQQKHOGEDIW-UHFFFAOYSA-N
XLogP2.52
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 107789978
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114002509
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 63092929
3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 107807498
3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107807730
4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107808922

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile (CID 114003414) is 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile is Cc1nonc1CNc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile?
The InChIKey is GAVKQQKHOGEDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c1-7-11(16-17-15-7)6-14-10-3-2-8(5-13)4-9(10)12/h2-4,14H,6H2,1H3.
What are the key properties of 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile?
3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile has a molecular weight of 248.67 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 114003414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).