methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate

C9H14N2O3 — CID 5459680

IUPACmethyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate
SMILESCNC(=O)C1(C)C=CCN1C(=O)OC
InChIInChI=1S/C9H14N2O3/c1-9(7(12)10-2)5-4-6-11(9)8(13)14-3/h4-5H,6H2,1-3H3,(H,10,12)
InChIKeyIPIMKXLTINLBGF-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.13
Rot. Bonds1

About methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate

methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate (PubChem CID 5459680) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate
PubChem CID5459680
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate
SMILESCNC(=O)C1(C)C=CCN1C(=O)OC
InChIInChI=1S/C9H14N2O3/c1-9(7(12)10-2)5-4-6-11(9)8(13)14-3/h4-5H,6H2,1-3H3,(H,10,12)
InChIKeyIPIMKXLTINLBGF-UHFFFAOYSA-N
XLogP0.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 5459679
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CID 5459669
CID 5459669
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CID 20545561
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CID 22897311
CID 22897311
CID 53879855
CID 53879855
CID 54204376
CID 54204376
CID 144526130
CID 144526130
CID 145610145
CID 145610145
CID 173432834
CID 173432834
CID 176961000
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CID 114408893
CID 114408893

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate (CID 5459680) is methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate is CNC(=O)C1(C)C=CCN1C(=O)OC.
What is the InChIKey of methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate?
The InChIKey is IPIMKXLTINLBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(7(12)10-2)5-4-6-11(9)8(13)14-3/h4-5H,6H2,1-3H3,(H,10,12).
What are the key properties of methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate?
methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 5459680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).