6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one

C15H11ClN2O3 — CID 115937345

IUPAC6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)c3cccc(N)c3Cl)ccc21
InChIInChI=1S/C15H11ClN2O3/c1-18-11-6-5-8(7-12(11)21-15(18)20)14(19)9-3-2-4-10(17)13(9)16/h2-7H,17H2,1H3
InChIKeyYERWBLOGPHXDQG-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.60
Rot. Bonds2

About 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one

6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115937345) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID115937345
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)c3cccc(N)c3Cl)ccc21
InChIInChI=1S/C15H11ClN2O3/c1-18-11-6-5-8(7-12(11)21-15(18)20)14(19)9-3-2-4-10(17)13(9)16/h2-7H,17H2,1H3
InChIKeyYERWBLOGPHXDQG-UHFFFAOYSA-N
XLogP2.60
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one (CID 115937345) is 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)c3cccc(N)c3Cl)ccc21.
What is the InChIKey of 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is YERWBLOGPHXDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-18-11-6-5-8(7-12(11)21-15(18)20)14(19)9-3-2-4-10(17)13(9)16/h2-7H,17H2,1H3.
What are the key properties of 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 302.72 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115937345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).