4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile

C12H12BrN3O2 — CID 90285238

IUPAC4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile
SMILESN#Cc1ccc(OCC2CC(CN)=NO2)c(Br)c1
InChIInChI=1S/C12H12BrN3O2/c13-11-3-8(5-14)1-2-12(11)17-7-10-4-9(6-15)16-18-10/h1-3,10H,4,6-7,15H2
InChIKeyPPKYHZUGMSHJMC-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.80
Rot. Bonds4

About 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile

4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile (PubChem CID 90285238) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile
PubChem CID90285238
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile
SMILESN#Cc1ccc(OCC2CC(CN)=NO2)c(Br)c1
InChIInChI=1S/C12H12BrN3O2/c13-11-3-8(5-14)1-2-12(11)17-7-10-4-9(6-15)16-18-10/h1-3,10H,4,6-7,15H2
InChIKeyPPKYHZUGMSHJMC-UHFFFAOYSA-N
XLogP1.80
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
4-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339
[5-[(6-methyl-3-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 118679340
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile
CID 82801598
[5-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 90285357
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4970471
2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
CID 138985603
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
3-bromo-4-octoxybenzonitrile
CID 82797429
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile?
The IUPAC name of 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile (CID 90285238) is 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile.
What is the SMILES notation for 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile?
The canonical SMILES for 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile is N#Cc1ccc(OCC2CC(CN)=NO2)c(Br)c1.
What is the InChIKey of 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile?
The InChIKey is PPKYHZUGMSHJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-11-3-8(5-14)1-2-12(11)17-7-10-4-9(6-15)16-18-10/h1-3,10H,4,6-7,15H2.
What are the key properties of 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile?
4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile has a molecular weight of 310.15 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile is sourced from PubChem (CID 90285238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).