methyl 2-propan-2-ylimidazole-1-carboxylate

C8H12N2O2 — CID 59953857

IUPACmethyl 2-propan-2-ylimidazole-1-carboxylate
SMILESCOC(=O)n1ccnc1C(C)C
InChIInChI=1S/C8H12N2O2/c1-6(2)7-9-4-5-10(7)8(11)12-3/h4-6H,1-3H3
InChIKeyDYXCABSNQNXXHI-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.62
Rot. Bonds1

About methyl 2-propan-2-ylimidazole-1-carboxylate

methyl 2-propan-2-ylimidazole-1-carboxylate (PubChem CID 59953857) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 2-propan-2-ylimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-propan-2-ylimidazole-1-carboxylate
PubChem CID59953857
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 2-propan-2-ylimidazole-1-carboxylate
SMILESCOC(=O)n1ccnc1C(C)C
InChIInChI=1S/C8H12N2O2/c1-6(2)7-9-4-5-10(7)8(11)12-3/h4-6H,1-3H3
InChIKeyDYXCABSNQNXXHI-UHFFFAOYSA-N
XLogP1.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1H-imidazole-1-carboxylate
CID 87963
methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065563
tert-butyl 1H-imidazole-1-carboxylate
CID 521262
Isopropyl 1H-imidazole-1-carboxylate
CID 537559
1-(1H-Imidazol-1-yl)-2,2-dimethyl-1-propanone
CID 545333
Methyl 1H-imidazole-1-carboxylate
CID 580911
methyl N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylcarbamate
CID 15065565
ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065567
2-(1,3-dimethyl-1H-imidazol-3-ium-2-yl)ethyl methylcarbamate
CID 15945729
1H-Imidazole-1-carboxamide, N,N-diethyl-
CID 551772
1H-Imidazolium, 1,3-bis((dimethylamino)carbonyl)-2-methyl-, chloride (1:1)
CID 44152033
1-Isobutyl-2-methylimidazole~
CID 22055170

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-ylimidazole-1-carboxylate?
The IUPAC name of methyl 2-propan-2-ylimidazole-1-carboxylate (CID 59953857) is methyl 2-propan-2-ylimidazole-1-carboxylate.
What is the SMILES notation for methyl 2-propan-2-ylimidazole-1-carboxylate?
The canonical SMILES for methyl 2-propan-2-ylimidazole-1-carboxylate is COC(=O)n1ccnc1C(C)C.
What is the InChIKey of methyl 2-propan-2-ylimidazole-1-carboxylate?
The InChIKey is DYXCABSNQNXXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(2)7-9-4-5-10(7)8(11)12-3/h4-6H,1-3H3.
What are the key properties of methyl 2-propan-2-ylimidazole-1-carboxylate?
methyl 2-propan-2-ylimidazole-1-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-ylimidazole-1-carboxylate is sourced from PubChem (CID 59953857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).