2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C12H14ClN3O2 — CID 114239540

IUPAC2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCn1c(Cl)cnc1C(O)C1(C#N)CC2CCC1O2
InChIInChI=1S/C12H14ClN3O2/c1-16-9(13)5-15-11(16)10(17)12(6-14)4-7-2-3-8(12)18-7/h5,7-8,10,17H,2-4H2,1H3
InChIKeyOWYIWFRVMRGTMY-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.57
Rot. Bonds2

About 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 114239540) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID114239540
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCn1c(Cl)cnc1C(O)C1(C#N)CC2CCC1O2
InChIInChI=1S/C12H14ClN3O2/c1-16-9(13)5-15-11(16)10(17)12(6-14)4-7-2-3-8(12)18-7/h5,7-8,10,17H,2-4H2,1H3
InChIKeyOWYIWFRVMRGTMY-UHFFFAOYSA-N
XLogP1.57
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 114239540) is 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is Cn1c(Cl)cnc1C(O)C1(C#N)CC2CCC1O2.
What is the InChIKey of 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is OWYIWFRVMRGTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-16-9(13)5-15-11(16)10(17)12(6-14)4-7-2-3-8(12)18-7/h5,7-8,10,17H,2-4H2,1H3.
What are the key properties of 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 267.72 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methylimidazol-2-yl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 114239540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).