9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C10H10Cl2N2O2 — CID 82232993

IUPAC9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2c(N)c(Cl)cc(Cl)c2NC1=O
InChIInChI=1S/C10H10Cl2N2O2/c1-4-3-16-9-7(13)5(11)2-6(12)8(9)14-10(4)15/h2,4H,3,13H2,1H3,(H,14,15)
InChIKeyVBPPIDDRYMPWHH-UHFFFAOYSA-N
MW261.11 g/mol
LogP2.54
Rot. Bonds

About 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82232993) has the molecular formula C10H10Cl2N2O2 and a molecular weight of 261.11 g/mol. Its IUPAC name is 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82232993
Molecular FormulaC10H10Cl2N2O2
Molecular Weight261.11 g/mol
Exact Mass260.01
IUPAC Name9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC1COc2c(N)c(Cl)cc(Cl)c2NC1=O
InChIInChI=1S/C10H10Cl2N2O2/c1-4-3-16-9-7(13)5(11)2-6(12)8(9)14-10(4)15/h2,4H,3,13H2,1H3,(H,14,15)
InChIKeyVBPPIDDRYMPWHH-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82232993) is 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC1COc2c(N)c(Cl)cc(Cl)c2NC1=O.
What is the InChIKey of 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is VBPPIDDRYMPWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O2/c1-4-3-16-9-7(13)5(11)2-6(12)8(9)14-10(4)15/h2,4H,3,13H2,1H3,(H,14,15).
What are the key properties of 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 261.11 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-6,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82232993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).