4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C8H10N2O2 — CID 45382094

IUPAC4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESNC(=O)c1noc2c1CCCC2
InChIInChI=1S/C8H10N2O2/c9-8(11)7-5-3-1-2-4-6(5)12-10-7/h1-4H2,(H2,9,11)
InChIKeyVJCUMKTYSGYTGO-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.65
Rot. Bonds1

About 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 45382094) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID45382094
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESNC(=O)c1noc2c1CCCC2
InChIInChI=1S/C8H10N2O2/c9-8(11)7-5-3-1-2-4-6(5)12-10-7/h1-4H2,(H2,9,11)
InChIKeyVJCUMKTYSGYTGO-UHFFFAOYSA-N
XLogP0.65
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 45382094) is 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is NC(=O)c1noc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is VJCUMKTYSGYTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c9-8(11)7-5-3-1-2-4-6(5)12-10-7/h1-4H2,(H2,9,11).
What are the key properties of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 166.18 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 45382094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).