4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile

C12H10ClN3O — CID 67168307

IUPAC4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CCN)on2)cc1Cl
InChIInChI=1S/C12H10ClN3O/c13-11-5-8(1-2-9(11)7-15)12-6-10(3-4-14)17-16-12/h1-2,5-6H,3-4,14H2
InChIKeyMLNAYEQFFAYIHQ-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.37
Rot. Bonds3

About 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile

4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile (PubChem CID 67168307) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile
PubChem CID67168307
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CCN)on2)cc1Cl
InChIInChI=1S/C12H10ClN3O/c13-11-5-8(1-2-9(11)7-15)12-6-10(3-4-14)17-16-12/h1-2,5-6H,3-4,14H2
InChIKeyMLNAYEQFFAYIHQ-UHFFFAOYSA-N
XLogP2.37
TPSA75.84 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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,5-dichlorophenyl)-1,2-oxazol-5-yl]ethanamine
CID 116642410
[3-(3-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methanamine
CID 106818757
2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethanamine
CID 116642403
3-[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]propan-1-ol
CID 113374656
3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole
CID 119091467
4-[2-chloro-4-(5-propyl-1,2-oxazol-3-yl)phenoxy]-3-hydroxybenzonitrile
CID 71655083
4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
CID 67171193
2-[3-(3-bromo-4-chlorophenyl)-1,2-oxazol-5-yl]ethanol
CID 83241618
2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
CID 134414375
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 70657098
2-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]ethanamine
CID 116642488
4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride
CID 70656036

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile (CID 67168307) is 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile is N#Cc1ccc(-c2cc(CCN)on2)cc1Cl.
What is the InChIKey of 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile?
The InChIKey is MLNAYEQFFAYIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-11-5-8(1-2-9(11)7-15)12-6-10(3-4-14)17-16-12/h1-2,5-6H,3-4,14H2.
What are the key properties of 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile?
4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile has a molecular weight of 247.69 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)-1,2-oxazol-3-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 67168307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).