ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol

C11H18N2O3 — CID 159678359

IUPACethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol
SMILESCCOC=O.Cc1nccnc1CCCO
InChIInChI=1S/C8H12N2O.C3H6O2/c1-7-8(3-2-6-11)10-5-4-9-7;1-2-5-3-4/h4-5,11H,2-3,6H2,1H3;3H,2H2,1H3
InChIKeyMUXACAFCJXZVAT-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.89
Rot. Bonds5

About ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol

ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol (PubChem CID 159678359) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol.

Molecular Properties

Compound Nameethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol
PubChem CID159678359
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol
SMILESCCOC=O.Cc1nccnc1CCCO
InChIInChI=1S/C8H12N2O.C3H6O2/c1-7-8(3-2-6-11)10-5-4-9-7;1-2-5-3-4/h4-5,11H,2-3,6H2,1H3;3H,2H2,1H3
InChIKeyMUXACAFCJXZVAT-UHFFFAOYSA-N
XLogP0.89
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;3-(3-methylpyrazin-2-yl)propan-1-ol?
The IUPAC name of ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol (CID 159678359) is ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol.
What is the SMILES notation for ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol?
The canonical SMILES for ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol is CCOC=O.Cc1nccnc1CCCO.
What is the InChIKey of ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol?
The InChIKey is MUXACAFCJXZVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O.C3H6O2/c1-7-8(3-2-6-11)10-5-4-9-7;1-2-5-3-4/h4-5,11H,2-3,6H2,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol?
ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol has a molecular weight of 226.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;3-(3-methylpyrazin-2-yl)propan-1-ol is sourced from PubChem (CID 159678359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).