3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid

C6H8N2O2 — CID 54548020

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1=NCCN1
InChIInChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h1-2H,3-4H2,(H,7,8)(H,9,10)
InChIKeyZHXVTLXNCBWEJX-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.37
Rot. Bonds2

About 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid

3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid (PubChem CID 54548020) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid
PubChem CID54548020
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1=NCCN1
InChIInChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h1-2H,3-4H2,(H,7,8)(H,9,10)
InChIKeyZHXVTLXNCBWEJX-UHFFFAOYSA-N
XLogP-0.37
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-phenylethenyl]-4,5-dihydro-1H-imidazole
CID 6455104
ethane;2-[(E)-2-phenylethenyl]-4,5-dihydro-1H-imidazole
CID 145111206
2-ethenyl-4,5-dihydro-1H-imidazole;sulfuric acid
CID 22756045
2-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1H-imidazole
CID 121220339
acetic acid;4,5-dihydro-1H-imidazol-2-amine
CID 174455956
2-ethenyl-4,5-dihydro-1H-imidazole;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 161377613
N-[4-[(E)-2-(4,5-dihydro-1H-imidazol-2-yl)ethenyl]phenyl]-4-phenylbenzamide
CID 21063030
tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)
CID 139045424
2-[(E)-2-phenylprop-1-enyl]-4,5-dihydro-1H-imidazole
CID 12632092
2-[(E)-2-(2-prop-2-enylphenyl)ethenyl]-4,5-dihydro-1H-imidazole
CID 134149322
but-2-enedioic acid;piperazine
CID 173189024
4,5-dihydro-1H-imidazole-2-carboxamide
CID 1382042

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid (CID 54548020) is 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid is O=C(O)C=CC1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid?
The InChIKey is ZHXVTLXNCBWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h1-2H,3-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid?
3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid has a molecular weight of 140.14 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 54548020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).