ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate

C12H7N5O2 — CID 21200987

IUPACethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
SMILESCCOC(=O)c1cn2c(C#N)c(C#N)[nH]c2c1C#N
InChIInChI=1S/C12H7N5O2/c1-2-19-12(18)8-6-17-10(5-15)9(4-14)16-11(17)7(8)3-13/h6,16H,2H2,1H3
InChIKeyXXFKRSZKVCSQKD-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.06
Rot. Bonds2

About ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate

ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate (PubChem CID 21200987) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
PubChem CID21200987
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Nameethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
SMILESCCOC(=O)c1cn2c(C#N)c(C#N)[nH]c2c1C#N
InChIInChI=1S/C12H7N5O2/c1-2-19-12(18)8-6-17-10(5-15)9(4-14)16-11(17)7(8)3-13/h6,16H,2H2,1H3
InChIKeyXXFKRSZKVCSQKD-UHFFFAOYSA-N
XLogP1.06
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
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CID 134651030
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
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ethyl 2-cyano-3-ethyl-5-fluorobenzoate
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ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 131014077

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate?
The IUPAC name of ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate (CID 21200987) is ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate.
What is the SMILES notation for ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate?
The canonical SMILES for ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate is CCOC(=O)c1cn2c(C#N)c(C#N)[nH]c2c1C#N.
What is the InChIKey of ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate?
The InChIKey is XXFKRSZKVCSQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c1-2-19-12(18)8-6-17-10(5-15)9(4-14)16-11(17)7(8)3-13/h6,16H,2H2,1H3.
What are the key properties of ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate?
ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate has a molecular weight of 253.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate is sourced from PubChem (CID 21200987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).