7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol

C12H13ClN2O2 — CID 66978369

IUPAC7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol
SMILESOc1cc(Cl)c2nc(C3CCOCC3)[nH]c2c1
InChIInChI=1S/C12H13ClN2O2/c13-9-5-8(16)6-10-11(9)15-12(14-10)7-1-3-17-4-2-7/h5-7,16H,1-4H2,(H,14,15)
InChIKeyUNSOJXMUDPHAIG-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.82
Rot. Bonds1

About 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol

7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol (PubChem CID 66978369) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol
PubChem CID66978369
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol
SMILESOc1cc(Cl)c2nc(C3CCOCC3)[nH]c2c1
InChIInChI=1S/C12H13ClN2O2/c13-9-5-8(16)6-10-11(9)15-12(14-10)7-1-3-17-4-2-7/h5-7,16H,1-4H2,(H,14,15)
InChIKeyUNSOJXMUDPHAIG-UHFFFAOYSA-N
XLogP2.82
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol?
The IUPAC name of 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol (CID 66978369) is 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol.
What is the SMILES notation for 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol?
The canonical SMILES for 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol is Oc1cc(Cl)c2nc(C3CCOCC3)[nH]c2c1.
What is the InChIKey of 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol?
The InChIKey is UNSOJXMUDPHAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-9-5-8(16)6-10-11(9)15-12(14-10)7-1-3-17-4-2-7/h5-7,16H,1-4H2,(H,14,15).
What are the key properties of 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol?
7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol has a molecular weight of 252.70 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(oxan-4-yl)-3H-benzimidazol-5-ol is sourced from PubChem (CID 66978369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).