methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate

C9H9N3O2 — CID 116880364

IUPACmethyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cc[nH]c2)[nH]1
InChIInChI=1S/C9H9N3O2/c1-14-9(13)8-11-5-7(12-8)6-2-3-10-4-6/h2-5,10H,1H3,(H,11,12)
InChIKeyCRBZFZMTELLCNT-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.19
Rot. Bonds2

About methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate

methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate (PubChem CID 116880364) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate
PubChem CID116880364
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Namemethyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cc[nH]c2)[nH]1
InChIInChI=1S/C9H9N3O2/c1-14-9(13)8-11-5-7(12-8)6-2-3-10-4-6/h2-5,10H,1H3,(H,11,12)
InChIKeyCRBZFZMTELLCNT-UHFFFAOYSA-N
XLogP1.19
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate
CID 116880480
methyl 5-(2,3,5,6-tetramethylphenyl)-1H-imidazole-2-carboxylate
CID 116880350
methyl 5-(5-chloro-2-fluorophenyl)-1H-imidazole-2-carboxylate
CID 116880373
methyl 5-(2-chloro-4-methoxyphenyl)-1H-imidazole-2-carboxylate
CID 116880369
methyl 5-cyano-1H-imidazole-2-carboxylate
CID 55253764
methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate
CID 134910290
2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole
CID 116878077
ethane;methyl 1H-pyrrole-3-carboxylate
CID 169144888
N-methyl-1-[1-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]cyclopropyl]methanamine
CID 116882188
ethyl 5-(3-methoxyphenyl)-1H-imidazole-2-carboxylate
CID 116883542
methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate
CID 116975781
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate?
The IUPAC name of methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate (CID 116880364) is methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate.
What is the SMILES notation for methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate?
The canonical SMILES for methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate is COC(=O)c1ncc(-c2cc[nH]c2)[nH]1.
What is the InChIKey of methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate?
The InChIKey is CRBZFZMTELLCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-14-9(13)8-11-5-7(12-8)6-2-3-10-4-6/h2-5,10H,1H3,(H,11,12).
What are the key properties of methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate?
methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate is sourced from PubChem (CID 116880364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).