2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid

C10H14ClN3O2 — CID 79276224

IUPAC2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ncc(Cl)n1C
InChIInChI=1S/C10H14ClN3O2/c1-3-4-14(7-10(15)16)6-9-12-5-8(11)13(9)2/h3,5H,1,4,6-7H2,2H3,(H,15,16)
InChIKeyKJTHSCYIQGIMRP-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.15
Rot. Bonds6

About 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid

2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79276224) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79276224
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ncc(Cl)n1C
InChIInChI=1S/C10H14ClN3O2/c1-3-4-14(7-10(15)16)6-9-12-5-8(11)13(9)2/h3,5H,1,4,6-7H2,2H3,(H,15,16)
InChIKeyKJTHSCYIQGIMRP-UHFFFAOYSA-N
XLogP1.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid (CID 79276224) is 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1ncc(Cl)n1C.
What is the InChIKey of 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is KJTHSCYIQGIMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-3-4-14(7-10(15)16)6-9-12-5-8(11)13(9)2/h3,5H,1,4,6-7H2,2H3,(H,15,16).
What are the key properties of 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid?
2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 243.69 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).