7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one

C8H6Cl2N2O2 — CID 82231480

IUPAC7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(N)c(Cl)cc(Cl)c21
InChIInChI=1S/C8H6Cl2N2O2/c1-12-6-4(10)2-3(9)5(11)7(6)14-8(12)13/h2H,11H2,1H3
InChIKeyYNDBXCVYJDFILI-UHFFFAOYSA-N
MW233.05 g/mol
LogP2.02
Rot. Bonds

About 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one

7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one (PubChem CID 82231480) has the molecular formula C8H6Cl2N2O2 and a molecular weight of 233.05 g/mol. Its IUPAC name is 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one
PubChem CID82231480
Molecular FormulaC8H6Cl2N2O2
Molecular Weight233.05 g/mol
Exact Mass231.98
IUPAC Name7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(N)c(Cl)cc(Cl)c21
InChIInChI=1S/C8H6Cl2N2O2/c1-12-6-4(10)2-3(9)5(11)7(6)14-8(12)13/h2H,11H2,1H3
InChIKeyYNDBXCVYJDFILI-UHFFFAOYSA-N
XLogP2.02
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one (CID 82231480) is 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2c(N)c(Cl)cc(Cl)c21.
What is the InChIKey of 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is YNDBXCVYJDFILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O2/c1-12-6-4(10)2-3(9)5(11)7(6)14-8(12)13/h2H,11H2,1H3.
What are the key properties of 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one?
7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 233.05 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4,6-dichloro-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82231480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).