(6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid

C13H14N2O4 — CID 71072012

IUPAC(6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid
SMILESCCCN(C(=O)O)C(=O)c1nc2ccc(C)cc2o1
InChIInChI=1S/C13H14N2O4/c1-3-6-15(13(17)18)12(16)11-14-9-5-4-8(2)7-10(9)19-11/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyRKGYLDCYKINXEG-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.67
Rot. Bonds3

About (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid

(6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid (PubChem CID 71072012) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid.

Molecular Properties

Compound Name(6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid
PubChem CID71072012
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid
SMILESCCCN(C(=O)O)C(=O)c1nc2ccc(C)cc2o1
InChIInChI=1S/C13H14N2O4/c1-3-6-15(13(17)18)12(16)11-14-9-5-4-8(2)7-10(9)19-11/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyRKGYLDCYKINXEG-UHFFFAOYSA-N
XLogP2.67
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid?
The IUPAC name of (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid (CID 71072012) is (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid.
What is the SMILES notation for (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid?
The canonical SMILES for (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid is CCCN(C(=O)O)C(=O)c1nc2ccc(C)cc2o1.
What is the InChIKey of (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid?
The InChIKey is RKGYLDCYKINXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-6-15(13(17)18)12(16)11-14-9-5-4-8(2)7-10(9)19-11/h4-5,7H,3,6H2,1-2H3,(H,17,18).
What are the key properties of (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid?
(6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid has a molecular weight of 262.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1,3-benzoxazole-2-carbonyl)-propylcarbamic acid is sourced from PubChem (CID 71072012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).