5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one

C13H13N3O2 — CID 62133508

IUPAC5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESCn1cccc1CNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H13N3O2/c1-16-6-2-3-10(16)8-14-9-4-5-12-11(7-9)15-13(17)18-12/h2-7,14H,8H2,1H3,(H,15,17)
InChIKeyXQYBQXZNOMYUBO-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.07
Rot. Bonds3

About 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one

5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 62133508) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID62133508
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESCn1cccc1CNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H13N3O2/c1-16-6-2-3-10(16)8-14-9-4-5-12-11(7-9)15-13(17)18-12/h2-7,14H,8H2,1H3,(H,15,17)
InChIKeyXQYBQXZNOMYUBO-UHFFFAOYSA-N
XLogP2.07
TPSA62.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-propylimidazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 66132141
1-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrrole-2-carboxamide
CID 134020024
5-[(2,4,6-trimethylphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741465
5-(furan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 63204507
5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741423
5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
5-[(2,5-dimethylfuran-3-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793336
5-[(3,5-difluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793337
5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741453
methyl 3-[[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]methyl]furan-2-carboxylate
CID 43790129
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43790112

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one (CID 62133508) is 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one is Cn1cccc1CNc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is XQYBQXZNOMYUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-16-6-2-3-10(16)8-14-9-4-5-12-11(7-9)15-13(17)18-12/h2-7,14H,8H2,1H3,(H,15,17).
What are the key properties of 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one?
5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 243.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 62133508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).