(1-methyl-3-propyl-2H-imidazol-2-yl) formate

C8H14N2O2 — CID 87198604

IUPAC(1-methyl-3-propyl-2H-imidazol-2-yl) formate
SMILESCCCN1C=CN(C)C1OC=O
InChIInChI=1S/C8H14N2O2/c1-3-4-10-6-5-9(2)8(10)12-7-11/h5-8H,3-4H2,1-2H3
InChIKeyPSNWXMQSUFQOBG-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.57
Rot. Bonds4

About (1-methyl-3-propyl-2H-imidazol-2-yl) formate

(1-methyl-3-propyl-2H-imidazol-2-yl) formate (PubChem CID 87198604) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1-methyl-3-propyl-2H-imidazol-2-yl) formate.

Molecular Properties

Compound Name(1-methyl-3-propyl-2H-imidazol-2-yl) formate
PubChem CID87198604
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(1-methyl-3-propyl-2H-imidazol-2-yl) formate
SMILESCCCN1C=CN(C)C1OC=O
InChIInChI=1S/C8H14N2O2/c1-3-4-10-6-5-9(2)8(10)12-7-11/h5-8H,3-4H2,1-2H3
InChIKeyPSNWXMQSUFQOBG-UHFFFAOYSA-N
XLogP0.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.57
H-Bond Donors ≤ 50
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 (1-methyl-3-propyl-2H-imidazol-2-yl) formate?
The IUPAC name of (1-methyl-3-propyl-2H-imidazol-2-yl) formate (CID 87198604) is (1-methyl-3-propyl-2H-imidazol-2-yl) formate.
What is the SMILES notation for (1-methyl-3-propyl-2H-imidazol-2-yl) formate?
The canonical SMILES for (1-methyl-3-propyl-2H-imidazol-2-yl) formate is CCCN1C=CN(C)C1OC=O.
What is the InChIKey of (1-methyl-3-propyl-2H-imidazol-2-yl) formate?
The InChIKey is PSNWXMQSUFQOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-4-10-6-5-9(2)8(10)12-7-11/h5-8H,3-4H2,1-2H3.
What are the key properties of (1-methyl-3-propyl-2H-imidazol-2-yl) formate?
(1-methyl-3-propyl-2H-imidazol-2-yl) formate has a molecular weight of 170.21 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-propyl-2H-imidazol-2-yl) formate is sourced from PubChem (CID 87198604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).