sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate

C10H14N3NaO4 — CID 146049398

IUPACsodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate
SMILESCn1c(NC(=O)OC(C)(C)C)cnc1C(=O)[O-].[Na+]
InChIInChI=1S/C10H15N3O4.Na/c1-10(2,3)17-9(16)12-6-5-11-7(8(14)15)13(6)4;/h5H,1-4H3,(H,12,16)(H,14,15);/q;+1/p-1
InChIKeyHXHCAMNICBLLMZ-UHFFFAOYSA-M
MW263.23 g/mol
LogP-2.87
Rot. Bonds2

About sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate

sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate (PubChem CID 146049398) has the molecular formula C10H14N3NaO4 and a molecular weight of 263.23 g/mol. Its IUPAC name is sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate.

Molecular Properties

Compound Namesodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate
PubChem CID146049398
Molecular FormulaC10H14N3NaO4
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Namesodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate
SMILESCn1c(NC(=O)OC(C)(C)C)cnc1C(=O)[O-].[Na+]
InChIInChI=1S/C10H15N3O4.Na/c1-10(2,3)17-9(16)12-6-5-11-7(8(14)15)13(6)4;/h5H,1-4H3,(H,12,16)(H,14,15);/q;+1/p-1
InChIKeyHXHCAMNICBLLMZ-UHFFFAOYSA-M
XLogP-2.87
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 5-2.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate?
The IUPAC name of sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate (CID 146049398) is sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate.
What is the SMILES notation for sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate?
The canonical SMILES for sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate is Cn1c(NC(=O)OC(C)(C)C)cnc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate?
The InChIKey is HXHCAMNICBLLMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N3O4.Na/c1-10(2,3)17-9(16)12-6-5-11-7(8(14)15)13(6)4;/h5H,1-4H3,(H,12,16)(H,14,15);/q;+1/p-1.
What are the key properties of sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate?
sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate has a molecular weight of 263.23 g/mol, XLogP of -2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carboxylate is sourced from PubChem (CID 146049398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).