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

C12H10ClN3O — CID 63082603

IUPAC4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2cc(Cl)ccc2C#N)no1
InChIInChI=1S/C12H10ClN3O/c1-8-4-11(16-17-8)7-15-12-5-10(13)3-2-9(12)6-14/h2-5,15H,7H2,1H3
InChIKeyGXBQIVWWKKNSKA-UHFFFAOYSA-N
MW247.69 g/mol
LogP3.12
Rot. Bonds3

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

4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile (PubChem CID 63082603) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
PubChem CID63082603
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2cc(Cl)ccc2C#N)no1
InChIInChI=1S/C12H10ClN3O/c1-8-4-11(16-17-8)7-15-12-5-10(13)3-2-9(12)6-14/h2-5,15H,7H2,1H3
InChIKeyGXBQIVWWKKNSKA-UHFFFAOYSA-N
XLogP3.12
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-methyl-4-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]benzonitrile
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4-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
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2-(benzylamino)-4-chlorobenzonitrile
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2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
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3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
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4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
CID 43681526
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
CID 64917508
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
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4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile (CID 63082603) is 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile is Cc1cc(CNc2cc(Cl)ccc2C#N)no1.
What is the InChIKey of 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile?
The InChIKey is GXBQIVWWKKNSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-8-4-11(16-17-8)7-15-12-5-10(13)3-2-9(12)6-14/h2-5,15H,7H2,1H3.
What are the key properties of 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile?
4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile has a molecular weight of 247.69 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 63082603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).