6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

C15H12ClIN2O2 — CID 103220300

IUPAC6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)c3ccc(I)c(Cl)c3)ccc21
InChIInChI=1S/C15H12ClIN2O2/c1-19-12-5-3-9(7-13(12)21-15(19)20)14(18)8-2-4-11(17)10(16)6-8/h2-7,14H,18H2,1H3
InChIKeyILEHODBHSAENGF-UHFFFAOYSA-N
MW414.63 g/mol
LogP3.44
Rot. Bonds2

About 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 103220300) has the molecular formula C15H12ClIN2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID103220300
Molecular FormulaC15H12ClIN2O2
Molecular Weight414.63 g/mol
Exact Mass413.96
IUPAC Name6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)c3ccc(I)c(Cl)c3)ccc21
InChIInChI=1S/C15H12ClIN2O2/c1-19-12-5-3-9(7-13(12)21-15(19)20)14(18)8-2-4-11(17)10(16)6-8/h2-7,14H,18H2,1H3
InChIKeyILEHODBHSAENGF-UHFFFAOYSA-N
XLogP3.44
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[amino-(5-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 114820197
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116835207
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298968
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299317
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 106688887
6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107950552
6-[(2,5-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299318

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 103220300) is 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(N)c3ccc(I)c(Cl)c3)ccc21.
What is the InChIKey of 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ILEHODBHSAENGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIN2O2/c1-19-12-5-3-9(7-13(12)21-15(19)20)14(18)8-2-4-11(17)10(16)6-8/h2-7,14H,18H2,1H3.
What are the key properties of 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 414.63 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 103220300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).