ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

C9H11N3O2 — CID 18405244

IUPACethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2ncn(C)c2[nH]1
InChIInChI=1S/C9H11N3O2/c1-3-14-9(13)7-4-6-8(11-7)12(2)5-10-6/h4-5,11H,3H2,1-2H3
InChIKeyPWABFXZWDMWLSL-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.08
Rot. Bonds2

About ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate

ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (PubChem CID 18405244) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
PubChem CID18405244
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Nameethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
SMILESCCOC(=O)c1cc2ncn(C)c2[nH]1
InChIInChI=1S/C9H11N3O2/c1-3-14-9(13)7-4-6-8(11-7)12(2)5-10-6/h4-5,11H,3H2,1-2H3
InChIKeyPWABFXZWDMWLSL-UHFFFAOYSA-N
XLogP1.08
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The IUPAC name of ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate (CID 18405244) is ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is CCOC(=O)c1cc2ncn(C)c2[nH]1.
What is the InChIKey of ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
The InChIKey is PWABFXZWDMWLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-3-14-9(13)7-4-6-8(11-7)12(2)5-10-6/h4-5,11H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate?
ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate has a molecular weight of 193.21 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 18405244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).