butan-2-yl imidazole-1-carboxylate

C8H12N2O2 — CID 67052315

IUPACbutan-2-yl imidazole-1-carboxylate
SMILESCCC(C)OC(=O)n1ccnc1
InChIInChI=1S/C8H12N2O2/c1-3-7(2)12-8(11)10-5-4-9-6-10/h4-7H,3H2,1-2H3
InChIKeyAUQQVRORSSIDFF-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.67
Rot. Bonds2

About butan-2-yl imidazole-1-carboxylate

butan-2-yl imidazole-1-carboxylate (PubChem CID 67052315) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is butan-2-yl imidazole-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl imidazole-1-carboxylate
PubChem CID67052315
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namebutan-2-yl imidazole-1-carboxylate
SMILESCCC(C)OC(=O)n1ccnc1
InChIInChI=1S/C8H12N2O2/c1-3-7(2)12-8(11)10-5-4-9-6-10/h4-7H,3H2,1-2H3
InChIKeyAUQQVRORSSIDFF-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze butan-2-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 butan-2-yl imidazole-1-carboxylate?
The IUPAC name of butan-2-yl imidazole-1-carboxylate (CID 67052315) is butan-2-yl imidazole-1-carboxylate.
What is the SMILES notation for butan-2-yl imidazole-1-carboxylate?
The canonical SMILES for butan-2-yl imidazole-1-carboxylate is CCC(C)OC(=O)n1ccnc1.
What is the InChIKey of butan-2-yl imidazole-1-carboxylate?
The InChIKey is AUQQVRORSSIDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-7(2)12-8(11)10-5-4-9-6-10/h4-7H,3H2,1-2H3.
What are the key properties of butan-2-yl imidazole-1-carboxylate?
butan-2-yl imidazole-1-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl imidazole-1-carboxylate is sourced from PubChem (CID 67052315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).