methyl 1-butylimidazole-2-carboxylate

C9H14N2O2 — CID 137346516

IUPACmethyl 1-butylimidazole-2-carboxylate
SMILESCCCCn1ccnc1C(=O)OC
InChIInChI=1S/C9H14N2O2/c1-3-4-6-11-7-5-10-8(11)9(12)13-2/h5,7H,3-4,6H2,1-2H3
InChIKeyRSKHZWFHURJEIG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds4

About methyl 1-butylimidazole-2-carboxylate

methyl 1-butylimidazole-2-carboxylate (PubChem CID 137346516) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 1-butylimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-butylimidazole-2-carboxylate
PubChem CID137346516
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 1-butylimidazole-2-carboxylate
SMILESCCCCn1ccnc1C(=O)OC
InChIInChI=1S/C9H14N2O2/c1-3-4-6-11-7-5-10-8(11)9(12)13-2/h5,7H,3-4,6H2,1-2H3
InChIKeyRSKHZWFHURJEIG-UHFFFAOYSA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
methyl 1-hydroxyimidazole-2-carboxylate
CID 83387353
1-(1-propylimidazol-2-yl)pentan-1-one
CID 79404906
2-methoxy-1-(1-propylimidazol-2-yl)ethanone
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1-(1-propylimidazol-2-yl)heptan-1-one
CID 114972716
3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one
CID 105100693
ethyl 1-(3-morpholin-4-ylpropyl)imidazole-2-carboxylate
CID 56760030
1-(1-propylimidazol-2-yl)-2-propylsulfanylethanone
CID 65129636
4-hydroxy-1-(1-propylimidazol-2-yl)butan-1-one
CID 106677480
(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one
CID 103447433
1-butyl-2-iodoimidazole
CID 69317070
1-butylimidazol-2-amine
CID 60860613

Frequently Asked Questions

What is the IUPAC name of methyl 1-butylimidazole-2-carboxylate?
The IUPAC name of methyl 1-butylimidazole-2-carboxylate (CID 137346516) is methyl 1-butylimidazole-2-carboxylate.
What is the SMILES notation for methyl 1-butylimidazole-2-carboxylate?
The canonical SMILES for methyl 1-butylimidazole-2-carboxylate is CCCCn1ccnc1C(=O)OC.
What is the InChIKey of methyl 1-butylimidazole-2-carboxylate?
The InChIKey is RSKHZWFHURJEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-6-11-7-5-10-8(11)9(12)13-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of methyl 1-butylimidazole-2-carboxylate?
methyl 1-butylimidazole-2-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butylimidazole-2-carboxylate is sourced from PubChem (CID 137346516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).