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

C15H11Cl2NO3 — CID 61082606

IUPAC6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3cc(Cl)cc(Cl)c3)cc2N1
InChIInChI=1S/C15H11Cl2NO3/c16-10-3-9(4-11(17)6-10)15(20)8-1-2-13-12(5-8)18-14(19)7-21-13/h1-6,15,20H,7H2,(H,18,19)
InChIKeyHDSVYRXIOWWCAE-UHFFFAOYSA-N
MW324.16 g/mol
LogP3.41
Rot. Bonds2

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

6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61082606) has the molecular formula C15H11Cl2NO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
PubChem CID61082606
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.16 g/mol
Exact Mass323.01
IUPAC Name6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3cc(Cl)cc(Cl)c3)cc2N1
InChIInChI=1S/C15H11Cl2NO3/c16-10-3-9(4-11(17)6-10)15(20)8-1-2-13-12(5-8)18-14(19)7-21-13/h1-6,15,20H,7H2,(H,18,19)
InChIKeyHDSVYRXIOWWCAE-UHFFFAOYSA-N
XLogP3.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 107964195
6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61081798
6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 114992868
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-[(5-ethylfuran-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 79096366
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
CID 107991530
6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61096968
6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 80537711
6-[(3-bromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 63797489

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one (CID 61082606) is 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(O)c3cc(Cl)cc(Cl)c3)cc2N1.
What is the InChIKey of 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HDSVYRXIOWWCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3/c16-10-3-9(4-11(17)6-10)15(20)8-1-2-13-12(5-8)18-14(19)7-21-13/h1-6,15,20H,7H2,(H,18,19).
What are the key properties of 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 324.16 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61082606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).