3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one

C14H13N3O2 — CID 15428752

IUPAC3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(n1-c1nc3ccccc3o1)CCCC2
InChIInChI=1S/C14H13N3O2/c18-13-15-9-5-1-3-7-11(9)17(13)14-16-10-6-2-4-8-12(10)19-14/h2,4,6,8H,1,3,5,7H2,(H,15,18)
InChIKeyURMNROOZTOLUHQ-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.19
Rot. Bonds1

About 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one

3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one (PubChem CID 15428752) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one
PubChem CID15428752
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(n1-c1nc3ccccc3o1)CCCC2
InChIInChI=1S/C14H13N3O2/c18-13-15-9-5-1-3-7-11(9)17(13)14-16-10-6-2-4-8-12(10)19-14/h2,4,6,8H,1,3,5,7H2,(H,15,18)
InChIKeyURMNROOZTOLUHQ-UHFFFAOYSA-N
XLogP2.19
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one (CID 15428752) is 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one is O=c1[nH]c2c(n1-c1nc3ccccc3o1)CCCC2.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one?
The InChIKey is URMNROOZTOLUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-13-15-9-5-1-3-7-11(9)17(13)14-16-10-6-2-4-8-12(10)19-14/h2,4,6,8H,1,3,5,7H2,(H,15,18).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one?
3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one has a molecular weight of 255.28 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 15428752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).