tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate

C10H16ClN3O2 — CID 130778656

IUPACtert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate
SMILESCn1c(Cl)cnc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H16ClN3O2/c1-10(2,3)16-9(15)13-6-8-12-5-7(11)14(8)4/h5H,6H2,1-4H3,(H,13,15)
InChIKeyQISBRFNBPSYQPZ-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.10
Rot. Bonds2

About tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate

tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate (PubChem CID 130778656) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate
PubChem CID130778656
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Nametert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate
SMILESCn1c(Cl)cnc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H16ClN3O2/c1-10(2,3)16-9(15)13-6-8-12-5-7(11)14(8)4/h5H,6H2,1-4H3,(H,13,15)
InChIKeyQISBRFNBPSYQPZ-UHFFFAOYSA-N
XLogP2.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate (CID 130778656) is tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate is Cn1c(Cl)cnc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate?
The InChIKey is QISBRFNBPSYQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-10(2,3)16-9(15)13-6-8-12-5-7(11)14(8)4/h5H,6H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate?
tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate has a molecular weight of 245.71 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-chloro-1-methylimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 130778656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).