5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one

C8H6ClNO3 — CID 15636

IUPAC5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one
SMILESCOc1cc2oc(=O)[nH]c2cc1Cl
InChIInChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11)
InChIKeyQQQYQWNSMUHSCK-UHFFFAOYSA-N
MW199.59 g/mol
LogP1.78
Rot. Bonds1

About 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one

5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one (PubChem CID 15636) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one
PubChem CID15636
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one
SMILESCOc1cc2oc(=O)[nH]c2cc1Cl
InChIInChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11)
InChIKeyQQQYQWNSMUHSCK-UHFFFAOYSA-N
XLogP1.78
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Chlorzoxazone
CID 2733
6-Hydroxychlorzoxazone
CID 2734
Coixol
CID 10772
Butanamide, N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-
CID 85565
4-(5-Chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 5713502
3-(5-Chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 118174712
3-(5-Chloranyl-6-Ethoxy-2-Oxidanylidene-1,3-Benzoxazol-3-Yl)propanoic Acid
CID 118174646
2,5'-Dichloro-2',4'-dimethoxyacetanilide
CID 310166
N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 836289
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
N-(5-chloro-2,4-dimethoxyphenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 2524752
Acetanilide, 5'-chloro-2',4'-dimethoxy-2-fluoro-
CID 31982

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one (CID 15636) is 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one is COc1cc2oc(=O)[nH]c2cc1Cl.
What is the InChIKey of 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one?
The InChIKey is QQQYQWNSMUHSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11).
What are the key properties of 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one?
5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one has a molecular weight of 199.59 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 15636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).