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

C12H9IN2O3 — CID 43790112

IUPAC5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NCc3ccc(I)o3)ccc2o1
InChIInChI=1S/C12H9IN2O3/c13-11-4-2-8(17-11)6-14-7-1-3-10-9(5-7)15-12(16)18-10/h1-5,14H,6H2,(H,15,16)
InChIKeyOSWFDEPBPVMQAA-UHFFFAOYSA-N
MW356.12 g/mol
LogP2.93
Rot. Bonds3

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

5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 43790112) has the molecular formula C12H9IN2O3 and a molecular weight of 356.12 g/mol. Its IUPAC name is 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID43790112
Molecular FormulaC12H9IN2O3
Molecular Weight356.12 g/mol
Exact Mass355.97
IUPAC Name5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NCc3ccc(I)o3)ccc2o1
InChIInChI=1S/C12H9IN2O3/c13-11-4-2-8(17-11)6-14-7-1-3-10-9(5-7)15-12(16)18-10/h1-5,14H,6H2,(H,15,16)
InChIKeyOSWFDEPBPVMQAA-UHFFFAOYSA-N
XLogP2.93
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
5-[(3,5-difluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793337
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-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
5-[(2,5-dimethylfuran-3-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793336
5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741453
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
5-[(5-iodofuran-2-yl)methylamino]-2-methylisoindole-1,3-dione
CID 43759033
5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 62133508
5-[(2-bromo-5-chlorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 66160922
3,4-difluoro-N-[(5-iodofuran-2-yl)methyl]aniline
CID 43761592

Frequently Asked Questions

What is the IUPAC name of 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one (CID 43790112) is 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(NCc3ccc(I)o3)ccc2o1.
What is the InChIKey of 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is OSWFDEPBPVMQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3/c13-11-4-2-8(17-11)6-14-7-1-3-10-9(5-7)15-12(16)18-10/h1-5,14H,6H2,(H,15,16).
What are the key properties of 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one?
5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 356.12 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43790112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).