2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide

C7H11BrN2O4 — CID 70019732

IUPAC2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide
SMILESBr.CC(C(=O)O)c1c(CN)o[nH]c1=O
InChIInChI=1S/C7H10N2O4.BrH/c1-3(7(11)12)5-4(2-8)13-9-6(5)10;/h3H,2,8H2,1H3,(H,9,10)(H,11,12);1H
InChIKeySFEHTGAEKSOTQR-UHFFFAOYSA-N
MW267.08 g/mol
LogP0.19
Rot. Bonds3

About 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide

2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide (PubChem CID 70019732) has the molecular formula C7H11BrN2O4 and a molecular weight of 267.08 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide
PubChem CID70019732
Molecular FormulaC7H11BrN2O4
Molecular Weight267.08 g/mol
Exact Mass265.99
IUPAC Name2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide
SMILESBr.CC(C(=O)O)c1c(CN)o[nH]c1=O
InChIInChI=1S/C7H10N2O4.BrH/c1-3(7(11)12)5-4(2-8)13-9-6(5)10;/h3H,2,8H2,1H3,(H,9,10)(H,11,12);1H
InChIKeySFEHTGAEKSOTQR-UHFFFAOYSA-N
XLogP0.19
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide?
The IUPAC name of 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide (CID 70019732) is 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide.
What is the SMILES notation for 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide?
The canonical SMILES for 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide is Br.CC(C(=O)O)c1c(CN)o[nH]c1=O.
What is the InChIKey of 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide?
The InChIKey is SFEHTGAEKSOTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4.BrH/c1-3(7(11)12)5-4(2-8)13-9-6(5)10;/h3H,2,8H2,1H3,(H,9,10)(H,11,12);1H.
What are the key properties of 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide?
2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide has a molecular weight of 267.08 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid;hydrobromide is sourced from PubChem (CID 70019732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).