2-methylpropyl 4-methylimidazole-1-carboxylate

C9H14N2O2 — CID 6421291

IUPAC2-methylpropyl 4-methylimidazole-1-carboxylate
SMILESCc1cn(C(=O)OCC(C)C)cn1
InChIInChI=1S/C9H14N2O2/c1-7(2)5-13-9(12)11-4-8(3)10-6-11/h4,6-7H,5H2,1-3H3
InChIKeyNFGMQXNRIYEDFQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.83
Rot. Bonds2

About 2-methylpropyl 4-methylimidazole-1-carboxylate

2-methylpropyl 4-methylimidazole-1-carboxylate (PubChem CID 6421291) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-methylpropyl 4-methylimidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methylimidazole-1-carboxylate
PubChem CID6421291
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-methylpropyl 4-methylimidazole-1-carboxylate
SMILESCc1cn(C(=O)OCC(C)C)cn1
InChIInChI=1S/C9H14N2O2/c1-7(2)5-13-9(12)11-4-8(3)10-6-11/h4,6-7H,5H2,1-3H3
InChIKeyNFGMQXNRIYEDFQ-UHFFFAOYSA-N
XLogP1.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methylimidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-methylimidazole-1-carboxylate (CID 6421291) is 2-methylpropyl 4-methylimidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methylimidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methylimidazole-1-carboxylate is Cc1cn(C(=O)OCC(C)C)cn1.
What is the InChIKey of 2-methylpropyl 4-methylimidazole-1-carboxylate?
The InChIKey is NFGMQXNRIYEDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(2)5-13-9(12)11-4-8(3)10-6-11/h4,6-7H,5H2,1-3H3.
What are the key properties of 2-methylpropyl 4-methylimidazole-1-carboxylate?
2-methylpropyl 4-methylimidazole-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methylimidazole-1-carboxylate is sourced from PubChem (CID 6421291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).