sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate

C10H13N2NaO2 — CID 140579634

IUPACsodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
SMILESC=C(C)c1nc(CCC)[nH]c1C(=O)[O-].[Na+]
InChIInChI=1S/C10H14N2O2.Na/c1-4-5-7-11-8(6(2)3)9(12-7)10(13)14;/h2,4-5H2,1,3H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeySXOQGVPQJBQGDB-UHFFFAOYSA-M
MW216.22 g/mol
LogP-2.24
Rot. Bonds4

About sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate

sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate (PubChem CID 140579634) has the molecular formula C10H13N2NaO2 and a molecular weight of 216.22 g/mol. Its IUPAC name is sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namesodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
PubChem CID140579634
Molecular FormulaC10H13N2NaO2
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Namesodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
SMILESC=C(C)c1nc(CCC)[nH]c1C(=O)[O-].[Na+]
InChIInChI=1S/C10H14N2O2.Na/c1-4-5-7-11-8(6(2)3)9(12-7)10(13)14;/h2,4-5H2,1,3H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeySXOQGVPQJBQGDB-UHFFFAOYSA-M
XLogP-2.24
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-diisopropyl-1H-imidazole-4-carboxylic acid
CID 3011558
4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
CID 90339381
4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
CID 144527829
4-acetyl-2-propyl-1H-imidazole-5-carboxylic acid
CID 10488111
Ethyl 4-(prop-1-en-2-yl)-2-propyl-1H-imidazole-5-carboxylate
CID 10585136
Ethyl 4-ethyl-2-propyl-1H-imidazole-5-carboxylate
CID 15379914
Methyl 5-ethyl-2-propyl-1H-imidazole-4-carboxylate
CID 15819055
ethyl 2,5-diethyl-1H-imidazole-4-carboxylate
CID 18950827
5-ethyl-2-propyl-1H-imidazole-4-carboxylic acid
CID 19066282
5-Ethyl-2-methyl-1H-imidazole-4-carboxylic acid
CID 23084124
4-acetyl-2-butyl-1H-imidazole-5-carboxylic acid
CID 53922021
2-(bromomethyl)-5-ethyl-1H-imidazole-4-carboxylic acid
CID 57199101

Frequently Asked Questions

What is the IUPAC name of sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate?
The IUPAC name of sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate (CID 140579634) is sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate?
The canonical SMILES for sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate is C=C(C)c1nc(CCC)[nH]c1C(=O)[O-].[Na+].
What is the InChIKey of sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate?
The InChIKey is SXOQGVPQJBQGDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O2.Na/c1-4-5-7-11-8(6(2)3)9(12-7)10(13)14;/h2,4-5H2,1,3H3,(H,11,12)(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate?
sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate has a molecular weight of 216.22 g/mol, XLogP of -2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 140579634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).