5-chloro-3H-1,3-benzoxazol-2-one

C7H4ClNO2 — CID 2733

💊View drug profile → chlorzoxazone
IUPAC5-chloro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2o1
InChIInChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKeyTZFWDZFKRBELIQ-UHFFFAOYSA-N
MW169.57 g/mol
LogP1.77
Rot. Bonds

About 5-chloro-3H-1,3-benzoxazol-2-one

5-chloro-3H-1,3-benzoxazol-2-one (PubChem CID 2733) has the molecular formula C7H4ClNO2 and a molecular weight of 169.57 g/mol. Its IUPAC name is 5-chloro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3H-1,3-benzoxazol-2-one
PubChem CID2733
Molecular FormulaC7H4ClNO2
Molecular Weight169.57 g/mol
Exact Mass168.99
IUPAC Name5-chloro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2o1
InChIInChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKeyTZFWDZFKRBELIQ-UHFFFAOYSA-N
XLogP1.77
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2(3H)-Benzoxazolone
CID 6043
6-Chloro-2,3-dihydrobenzoxazol-2-one
CID 29858
Bromchlorenone
CID 21749
6-Hydroxychlorzoxazone
CID 2734
5-Chloro-2-mercaptobenzoxazole
CID 708870
5,6-Dichloro-2(3H)-benzoxazolone
CID 21356
5-Amino-2,3-dihydro-1,3-benzoxazol-2-one
CID 26856
Trilan
CID 39851
Phenyl 5-Chloro-2-Oxobenzo(D)Oxazole-3(2H)-Carboxylate
CID 555874
3-Benzoxazolinecarboxylic acid, 5-chloro-2-oxo-, ethyl ester
CID 212810
2-Benzoxazolinone, 5-chloro-3-methyl-
CID 22033
2-Benzoxazolinone, 5-chloro-3-ethyl-
CID 22034

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-3H-1,3-benzoxazol-2-one (CID 2733) is 5-chloro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-3H-1,3-benzoxazol-2-one?
The InChIKey is TZFWDZFKRBELIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10).
What are the key properties of 5-chloro-3H-1,3-benzoxazol-2-one?
5-chloro-3H-1,3-benzoxazol-2-one has a molecular weight of 169.57 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 2733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).