(E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid

C7H8N2O2 — CID 55255499

IUPAC(E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ncc[nH]1)C(=O)O
InChIInChI=1S/C7H8N2O2/c1-5(7(10)11)4-6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/b5-4+
InChIKeyYYEDPLQGULRCGV-SNAWJCMRSA-N
MW152.15 g/mol
LogP0.90
Rot. Bonds2

About (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid

(E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid (PubChem CID 55255499) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid
PubChem CID55255499
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name(E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ncc[nH]1)C(=O)O
InChIInChI=1S/C7H8N2O2/c1-5(7(10)11)4-6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/b5-4+
InChIKeyYYEDPLQGULRCGV-SNAWJCMRSA-N
XLogP0.90
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid (CID 55255499) is (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid is C/C(=C\c1ncc[nH]1)C(=O)O.
What is the InChIKey of (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is YYEDPLQGULRCGV-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-5(7(10)11)4-6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/b5-4+.
What are the key properties of (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid?
(E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 152.15 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 55255499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).