4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile

C11H7BrN2O2 — CID 116859108

IUPAC4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile
SMILESCOc1cccc(-c2onc(C#N)c2Br)c1
InChIInChI=1S/C11H7BrN2O2/c1-15-8-4-2-3-7(5-8)11-10(12)9(6-13)14-16-11/h2-5H,1H3
InChIKeyFILUKYOEQGTMIE-UHFFFAOYSA-N
MW279.09 g/mol
LogP2.98
Rot. Bonds2

About 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile

4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile (PubChem CID 116859108) has the molecular formula C11H7BrN2O2 and a molecular weight of 279.09 g/mol. Its IUPAC name is 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile
PubChem CID116859108
Molecular FormulaC11H7BrN2O2
Molecular Weight279.09 g/mol
Exact Mass277.97
IUPAC Name4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile
SMILESCOc1cccc(-c2onc(C#N)c2Br)c1
InChIInChI=1S/C11H7BrN2O2/c1-15-8-4-2-3-7(5-8)11-10(12)9(6-13)14-16-11/h2-5H,1H3
InChIKeyFILUKYOEQGTMIE-UHFFFAOYSA-N
XLogP2.98
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 102158832
3-(3-methoxyphenyl)-1,2-oxazole-5-carbonitrile
CID 845058
6-fluoro-3-(3-methoxyphenyl)-2,1-benzoxazole
CID 70133656
5-bromo-3-(3-methoxyphenyl)-1,2-oxazole
CID 84708024
3-(3-methoxyphenyl)thieno[2,3-c][1,2]oxazole
CID 70149039
1-bromo-3-(3-methoxyphenyl)benzene
CID 2757034
3-(3-methoxyphenyl)benzonitrile
CID 4189594
4-chloro-5-(4-methoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 82373262
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782462
3,5-bis(3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 22554992
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile (CID 116859108) is 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile is COc1cccc(-c2onc(C#N)c2Br)c1.
What is the InChIKey of 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile?
The InChIKey is FILUKYOEQGTMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O2/c1-15-8-4-2-3-7(5-8)11-10(12)9(6-13)14-16-11/h2-5H,1H3.
What are the key properties of 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile?
4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile has a molecular weight of 279.09 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116859108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).