pentan-3-yl imidazole-1-carboxylate

C9H14N2O2 — CID 11608034

IUPACpentan-3-yl imidazole-1-carboxylate
SMILESCCC(CC)OC(=O)n1ccnc1
InChIInChI=1S/C9H14N2O2/c1-3-8(4-2)13-9(12)11-6-5-10-7-11/h5-8H,3-4H2,1-2H3
InChIKeyGYIXAYNYUVMCGF-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.06
Rot. Bonds3

About pentan-3-yl imidazole-1-carboxylate

pentan-3-yl imidazole-1-carboxylate (PubChem CID 11608034) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is pentan-3-yl imidazole-1-carboxylate.

Molecular Properties

Compound Namepentan-3-yl imidazole-1-carboxylate
PubChem CID11608034
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namepentan-3-yl imidazole-1-carboxylate
SMILESCCC(CC)OC(=O)n1ccnc1
InChIInChI=1S/C9H14N2O2/c1-3-8(4-2)13-9(12)11-6-5-10-7-11/h5-8H,3-4H2,1-2H3
InChIKeyGYIXAYNYUVMCGF-UHFFFAOYSA-N
XLogP2.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze pentan-3-yl imidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl imidazole-1-carboxylate?
The IUPAC name of pentan-3-yl imidazole-1-carboxylate (CID 11608034) is pentan-3-yl imidazole-1-carboxylate.
What is the SMILES notation for pentan-3-yl imidazole-1-carboxylate?
The canonical SMILES for pentan-3-yl imidazole-1-carboxylate is CCC(CC)OC(=O)n1ccnc1.
What is the InChIKey of pentan-3-yl imidazole-1-carboxylate?
The InChIKey is GYIXAYNYUVMCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-8(4-2)13-9(12)11-6-5-10-7-11/h5-8H,3-4H2,1-2H3.
What are the key properties of pentan-3-yl imidazole-1-carboxylate?
pentan-3-yl imidazole-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl imidazole-1-carboxylate is sourced from PubChem (CID 11608034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).