5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile

C11H10BrN3O — CID 56935147

IUPAC5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile
SMILESCC1(c2ccc(Br)cc2)NOC(N)=C1C#N
InChIInChI=1S/C11H10BrN3O/c1-11(7-2-4-8(12)5-3-7)9(6-13)10(14)16-15-11/h2-5,15H,14H2,1H3
InChIKeyATRQIHYUTWGMMM-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.89
Rot. Bonds1

About 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile (PubChem CID 56935147) has the molecular formula C11H10BrN3O and a molecular weight of 280.13 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile
PubChem CID56935147
Molecular FormulaC11H10BrN3O
Molecular Weight280.13 g/mol
Exact Mass279.00
IUPAC Name5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile
SMILESCC1(c2ccc(Br)cc2)NOC(N)=C1C#N
InChIInChI=1S/C11H10BrN3O/c1-11(7-2-4-8(12)5-3-7)9(6-13)10(14)16-15-11/h2-5,15H,14H2,1H3
InChIKeyATRQIHYUTWGMMM-UHFFFAOYSA-N
XLogP1.89
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 82382874
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carboxylic acid
CID 67119498
(1'S,5'R,6'R)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608488
(1'S,5'R,6'S)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608481
6-amino-4-(3-bromophenyl)-4-ethyl-3-methyl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 72549697
(3S)-3-(4-bromophenyl)-3-methyl-1,2-dihydropyrrol-5-amine
CID 141332929
5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile
CID 177400428
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480
4-(4-bromophenyl)piperidine-4-carbonitrile;ethane
CID 144857874
trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
CID 177150775
(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610372

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile (CID 56935147) is 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile is CC1(c2ccc(Br)cc2)NOC(N)=C1C#N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile?
The InChIKey is ATRQIHYUTWGMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O/c1-11(7-2-4-8(12)5-3-7)9(6-13)10(14)16-15-11/h2-5,15H,14H2,1H3.
What are the key properties of 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile has a molecular weight of 280.13 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 56935147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).