ethyl 1H-pyrrole-3-carboximidate

C7H10N2O — CID 136970008

IUPACethyl 1H-pyrrole-3-carboximidate
SMILES[H]/N=C(\OCC)c1cc[nH]c1
InChIInChI=1S/C7H10N2O/c1-2-10-7(8)6-3-4-9-5-6/h3-5,8-9H,2H2,1H3/b8-7-
InChIKeyYQFAEEQSVFIGNG-FPLPWBNLSA-N
MW138.17 g/mol
LogP1.38
Rot. Bonds2

About ethyl 1H-pyrrole-3-carboximidate

ethyl 1H-pyrrole-3-carboximidate (PubChem CID 136970008) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is ethyl 1H-pyrrole-3-carboximidate.

Molecular Properties

Compound Nameethyl 1H-pyrrole-3-carboximidate
PubChem CID136970008
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Nameethyl 1H-pyrrole-3-carboximidate
SMILES[H]/N=C(\OCC)c1cc[nH]c1
InChIInChI=1S/C7H10N2O/c1-2-10-7(8)6-3-4-9-5-6/h3-5,8-9H,2H2,1H3/b8-7-
InChIKeyYQFAEEQSVFIGNG-FPLPWBNLSA-N
XLogP1.38
TPSA48.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1H-pyrrole-3-carboximidate?
The IUPAC name of ethyl 1H-pyrrole-3-carboximidate (CID 136970008) is ethyl 1H-pyrrole-3-carboximidate.
What is the SMILES notation for ethyl 1H-pyrrole-3-carboximidate?
The canonical SMILES for ethyl 1H-pyrrole-3-carboximidate is [H]/N=C(\OCC)c1cc[nH]c1.
What is the InChIKey of ethyl 1H-pyrrole-3-carboximidate?
The InChIKey is YQFAEEQSVFIGNG-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H10N2O/c1-2-10-7(8)6-3-4-9-5-6/h3-5,8-9H,2H2,1H3/b8-7-.
What are the key properties of ethyl 1H-pyrrole-3-carboximidate?
ethyl 1H-pyrrole-3-carboximidate has a molecular weight of 138.17 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-pyrrole-3-carboximidate is sourced from PubChem (CID 136970008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).