4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride

C14H8ClNO4 — CID 136740250

IUPAC4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride
SMILESO=C(Cl)c1cc(O)c(-c2nc3ccccc3o2)cc1O
InChIInChI=1S/C14H8ClNO4/c15-13(19)7-5-11(18)8(6-10(7)17)14-16-9-3-1-2-4-12(9)20-14/h1-6,17-18H
InChIKeyIDIVMUHORJLANN-UHFFFAOYSA-N
MW289.67 g/mol
LogP3.29
Rot. Bonds2

About 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride

4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride (PubChem CID 136740250) has the molecular formula C14H8ClNO4 and a molecular weight of 289.67 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride
PubChem CID136740250
Molecular FormulaC14H8ClNO4
Molecular Weight289.67 g/mol
Exact Mass289.01
IUPAC Name4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride
SMILESO=C(Cl)c1cc(O)c(-c2nc3ccccc3o2)cc1O
InChIInChI=1S/C14H8ClNO4/c15-13(19)7-5-11(18)8(6-10(7)17)14-16-9-3-1-2-4-12(9)20-14/h1-6,17-18H
InChIKeyIDIVMUHORJLANN-UHFFFAOYSA-N
XLogP3.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
4-(1,3-benzoxazol-2-yl)-2-chlorobenzoyl chloride
CID 20556598
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
CID 1363966
2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol
CID 139797678
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]formamide
CID 136600254
3,6-bis(1,3-benzoxazol-2-yl)dibenzofuran-2-ol
CID 135841605
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride (CID 136740250) is 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride is O=C(Cl)c1cc(O)c(-c2nc3ccccc3o2)cc1O.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride?
The InChIKey is IDIVMUHORJLANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO4/c15-13(19)7-5-11(18)8(6-10(7)17)14-16-9-3-1-2-4-12(9)20-14/h1-6,17-18H.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride?
4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride has a molecular weight of 289.67 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride is sourced from PubChem (CID 136740250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).