2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid

C10H16BrN3O2 — CID 84743747

IUPAC2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid
SMILESCCN(CC)C(C(=O)O)c1c(Br)ncn1C
InChIInChI=1S/C10H16BrN3O2/c1-4-14(5-2)8(10(15)16)7-9(11)12-6-13(7)3/h6,8H,4-5H2,1-3H3,(H,15,16)
InChIKeyZFWSQCOHIOHSBF-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.65
Rot. Bonds5

About 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid

2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid (PubChem CID 84743747) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid
PubChem CID84743747
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid
SMILESCCN(CC)C(C(=O)O)c1c(Br)ncn1C
InChIInChI=1S/C10H16BrN3O2/c1-4-14(5-2)8(10(15)16)7-9(11)12-6-13(7)3/h6,8H,4-5H2,1-3H3,(H,15,16)
InChIKeyZFWSQCOHIOHSBF-UHFFFAOYSA-N
XLogP1.65
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid?
The IUPAC name of 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid (CID 84743747) is 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid?
The canonical SMILES for 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid is CCN(CC)C(C(=O)O)c1c(Br)ncn1C.
What is the InChIKey of 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid?
The InChIKey is ZFWSQCOHIOHSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-4-14(5-2)8(10(15)16)7-9(11)12-6-13(7)3/h6,8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid?
2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid has a molecular weight of 290.16 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid is sourced from PubChem (CID 84743747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).