6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one

C15H12Cl2N2O2 — CID 60789039

IUPAC6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3cc(Cl)cc(Cl)c3)cc2N1
InChIInChI=1S/C15H12Cl2N2O2/c16-10-3-9(4-11(17)5-10)7-18-12-1-2-14-13(6-12)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyXVTFAPCRTUOMGB-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.94
Rot. Bonds3

About 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 60789039) has the molecular formula C15H12Cl2N2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID60789039
Molecular FormulaC15H12Cl2N2O2
Molecular Weight323.18 g/mol
Exact Mass322.03
IUPAC Name6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCc3cc(Cl)cc(Cl)c3)cc2N1
InChIInChI=1S/C15H12Cl2N2O2/c16-10-3-9(4-11(17)5-10)7-18-12-1-2-14-13(6-12)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyXVTFAPCRTUOMGB-UHFFFAOYSA-N
XLogP3.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(2,4-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075268
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 60789039) is 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCc3cc(Cl)cc(Cl)c3)cc2N1.
What is the InChIKey of 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is XVTFAPCRTUOMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2/c16-10-3-9(4-11(17)5-10)7-18-12-1-2-14-13(6-12)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20).
What are the key properties of 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 323.18 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 60789039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).