3-amino-6-chloro-1,4-benzoxazin-2-one

C8H5ClN2O2 — CID 15309009

IUPAC3-amino-6-chloro-1,4-benzoxazin-2-one
SMILESNc1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)11-7(10)8(12)13-6/h1-3H,(H2,10,11)
InChIKeyGLBMVQYBFMVRLZ-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.42
Rot. Bonds

About 3-amino-6-chloro-1,4-benzoxazin-2-one

3-amino-6-chloro-1,4-benzoxazin-2-one (PubChem CID 15309009) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 3-amino-6-chloro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-amino-6-chloro-1,4-benzoxazin-2-one
PubChem CID15309009
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name3-amino-6-chloro-1,4-benzoxazin-2-one
SMILESNc1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)11-7(10)8(12)13-6/h1-3H,(H2,10,11)
InChIKeyGLBMVQYBFMVRLZ-UHFFFAOYSA-N
XLogP1.42
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_C(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-1,4-benzoxazin-2-one?
The IUPAC name of 3-amino-6-chloro-1,4-benzoxazin-2-one (CID 15309009) is 3-amino-6-chloro-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-amino-6-chloro-1,4-benzoxazin-2-one?
The canonical SMILES for 3-amino-6-chloro-1,4-benzoxazin-2-one is Nc1nc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 3-amino-6-chloro-1,4-benzoxazin-2-one?
The InChIKey is GLBMVQYBFMVRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)11-7(10)8(12)13-6/h1-3H,(H2,10,11).
What are the key properties of 3-amino-6-chloro-1,4-benzoxazin-2-one?
3-amino-6-chloro-1,4-benzoxazin-2-one has a molecular weight of 196.59 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-1,4-benzoxazin-2-one is sourced from PubChem (CID 15309009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).