5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile

C9H8BrN3O2 — CID 168505881

IUPAC5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile
SMILESN#Cc1cnoc1N1CC(CBr)CC1=O
InChIInChI=1S/C9H8BrN3O2/c10-2-6-1-8(14)13(5-6)9-7(3-11)4-12-15-9/h4,6H,1-2,5H2
InChIKeyVAEPIPJKSBSNEW-UHFFFAOYSA-N
MW270.09 g/mol
LogP1.29
Rot. Bonds2

About 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile

5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile (PubChem CID 168505881) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile
PubChem CID168505881
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile
SMILESN#Cc1cnoc1N1CC(CBr)CC1=O
InChIInChI=1S/C9H8BrN3O2/c10-2-6-1-8(14)13(5-6)9-7(3-11)4-12-15-9/h4,6H,1-2,5H2
InChIKeyVAEPIPJKSBSNEW-UHFFFAOYSA-N
XLogP1.29
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-(4-cyano-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682878
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 168710285
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168505992
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 168505670
1-(3-aminopyrazin-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506379
4-(bromomethyl)-1-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-2-one
CID 168503921
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(4-iodo-3-pyridinyl)pyrrolidin-2-one
CID 168505801
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603

Frequently Asked Questions

What is the IUPAC name of 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile (CID 168505881) is 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile is N#Cc1cnoc1N1CC(CBr)CC1=O.
What is the InChIKey of 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile?
The InChIKey is VAEPIPJKSBSNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c10-2-6-1-8(14)13(5-6)9-7(3-11)4-12-15-9/h4,6H,1-2,5H2.
What are the key properties of 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile?
5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile has a molecular weight of 270.09 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 168505881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).