ethyl formate;pyrrol-1-amine

C7H12N2O2 — CID 174653311

IUPACethyl formate;pyrrol-1-amine
SMILESCCOC=O.Nn1cccc1
InChIInChI=1S/C4H6N2.C3H6O2/c5-6-3-1-2-4-6;1-2-5-3-4/h1-4H,5H2;3H,2H2,1H3
InChIKeyWBGNSXFWMXMSPM-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.38
Rot. Bonds2

About ethyl formate;pyrrol-1-amine

ethyl formate;pyrrol-1-amine (PubChem CID 174653311) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl formate;pyrrol-1-amine.

Molecular Properties

Compound Nameethyl formate;pyrrol-1-amine
PubChem CID174653311
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Nameethyl formate;pyrrol-1-amine
SMILESCCOC=O.Nn1cccc1
InChIInChI=1S/C4H6N2.C3H6O2/c5-6-3-1-2-4-6;1-2-5-3-4/h1-4H,5H2;3H,2H2,1H3
InChIKeyWBGNSXFWMXMSPM-UHFFFAOYSA-N
XLogP0.38
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;pyrrol-1-amine?
The IUPAC name of ethyl formate;pyrrol-1-amine (CID 174653311) is ethyl formate;pyrrol-1-amine.
What is the SMILES notation for ethyl formate;pyrrol-1-amine?
The canonical SMILES for ethyl formate;pyrrol-1-amine is CCOC=O.Nn1cccc1.
What is the InChIKey of ethyl formate;pyrrol-1-amine?
The InChIKey is WBGNSXFWMXMSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H6O2/c5-6-3-1-2-4-6;1-2-5-3-4/h1-4H,5H2;3H,2H2,1H3.
What are the key properties of ethyl formate;pyrrol-1-amine?
ethyl formate;pyrrol-1-amine has a molecular weight of 156.18 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;pyrrol-1-amine is sourced from PubChem (CID 174653311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).