sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid

C7H9N2NaO2 — CID 173223140

IUPACsodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid
SMILESCc1ncc(/C=C/C(=O)O)[nH]1.[H-].[Na+]
InChIInChI=1S/C7H8N2O2.Na.H/c1-5-8-4-6(9-5)2-3-7(10)11;;/h2-4H,1H3,(H,8,9)(H,10,11);;/q;+1;-1/b3-2+;;
InChIKeyZLBYMHNGJFKYPN-WTVBWJGASA-N
MW176.15 g/mol
LogP-2.07
Rot. Bonds2

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

sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid (PubChem CID 173223140) has the molecular formula C7H9N2NaO2 and a molecular weight of 176.15 g/mol. Its IUPAC name is sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Namesodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid
PubChem CID173223140
Molecular FormulaC7H9N2NaO2
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Namesodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid
SMILESCc1ncc(/C=C/C(=O)O)[nH]1.[H-].[Na+]
InChIInChI=1S/C7H8N2O2.Na.H/c1-5-8-4-6(9-5)2-3-7(10)11;;/h2-4H,1H3,(H,8,9)(H,10,11);;/q;+1;-1/b3-2+;;
InChIKeyZLBYMHNGJFKYPN-WTVBWJGASA-N
XLogP-2.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 5-2.07
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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Related Compounds

4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid
CID 170483000
2-methyl-5-(2-phenylethenyl)-1H-imidazole
CID 175264708
(E)-3-(2-trityl-1H-imidazol-5-yl)prop-2-enoic acid
CID 70244277
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
2-methyl-1H-imidazole-5-carboxylic acid;dihydrate
CID 69419539
(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116880951
(E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one
CID 58664379
3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid
CID 77021109
(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822148
3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid
CID 66913319
(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
CID 116901696

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid?
The IUPAC name of sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid (CID 173223140) is sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid is Cc1ncc(/C=C/C(=O)O)[nH]1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid?
The InChIKey is ZLBYMHNGJFKYPN-WTVBWJGASA-N. The full InChI is InChI=1S/C7H8N2O2.Na.H/c1-5-8-4-6(9-5)2-3-7(10)11;;/h2-4H,1H3,(H,8,9)(H,10,11);;/q;+1;-1/b3-2+;;.
What are the key properties of sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid?
sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid has a molecular weight of 176.15 g/mol, XLogP of -2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 173223140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).