ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

C8H12N2O2 — CID 90887883

IUPACethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILESCC.O=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/C6H6N2O2.C2H6/c9-6(10)2-1-5-3-7-4-8-5;1-2/h1-4H,(H,7,8)(H,9,10);1-2H3/b2-1+;
InChIKeyLPYDLYZWLUZBIV-TYYBGVCCSA-N
MW168.20 g/mol
LogP1.53
Rot. Bonds2

About ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid (PubChem CID 90887883) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Nameethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
PubChem CID90887883
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILESCC.O=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/C6H6N2O2.C2H6/c9-6(10)2-1-5-3-7-4-8-5;1-2/h1-4H,(H,7,8)(H,9,10);1-2H3/b2-1+;
InChIKeyLPYDLYZWLUZBIV-TYYBGVCCSA-N
XLogP1.53
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.53
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 ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid?
The IUPAC name of ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid (CID 90887883) is ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid is CC.O=C(O)/C=C/c1cnc[nH]1.
What is the InChIKey of ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid?
The InChIKey is LPYDLYZWLUZBIV-TYYBGVCCSA-N. The full InChI is InChI=1S/C6H6N2O2.C2H6/c9-6(10)2-1-5-3-7-4-8-5;1-2/h1-4H,(H,7,8)(H,9,10);1-2H3/b2-1+;.
What are the key properties of ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid?
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid has a molecular weight of 168.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 90887883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).