7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one

C11H12ClNO4 — CID 171862818

IUPAC7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(O)C(O)CCl)ccc2N1
InChIInChI=1S/C11H12ClNO4/c12-4-8(14)11(16)6-1-2-7-9(3-6)17-5-10(15)13-7/h1-3,8,11,14,16H,4-5H2,(H,13,15)
InChIKeyPZBRKMSQUWVLOL-UHFFFAOYSA-N
MW257.67 g/mol
LogP0.65
Rot. Bonds3

About 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one

7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one (PubChem CID 171862818) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
PubChem CID171862818
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(O)C(O)CCl)ccc2N1
InChIInChI=1S/C11H12ClNO4/c12-4-8(14)11(16)6-1-2-7-9(3-6)17-5-10(15)13-7/h1-3,8,11,14,16H,4-5H2,(H,13,15)
InChIKeyPZBRKMSQUWVLOL-UHFFFAOYSA-N
XLogP0.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(2-amino-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 13090333
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid
CID 116994774
6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one
CID 171880248
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 171862770
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
benzyl N-[2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamate
CID 171856705

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one (CID 171862818) is 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(O)C(O)CCl)ccc2N1.
What is the InChIKey of 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is PZBRKMSQUWVLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-4-8(14)11(16)6-1-2-7-9(3-6)17-5-10(15)13-7/h1-3,8,11,14,16H,4-5H2,(H,13,15).
What are the key properties of 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one?
7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 257.67 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 171862818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).