3-chloro-5,6-dimethoxy-1,2-benzoxazole

C9H8ClNO3 — CID 117273866

IUPAC3-chloro-5,6-dimethoxy-1,2-benzoxazole
SMILESCOc1cc2onc(Cl)c2cc1OC
InChIInChI=1S/C9H8ClNO3/c1-12-7-3-5-6(4-8(7)13-2)14-11-9(5)10/h3-4H,1-2H3
InChIKeyMJIQQNGRKADMQA-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.50
Rot. Bonds2

About 3-chloro-5,6-dimethoxy-1,2-benzoxazole

3-chloro-5,6-dimethoxy-1,2-benzoxazole (PubChem CID 117273866) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 3-chloro-5,6-dimethoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-chloro-5,6-dimethoxy-1,2-benzoxazole
PubChem CID117273866
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name3-chloro-5,6-dimethoxy-1,2-benzoxazole
SMILESCOc1cc2onc(Cl)c2cc1OC
InChIInChI=1S/C9H8ClNO3/c1-12-7-3-5-6(4-8(7)13-2)14-11-9(5)10/h3-4H,1-2H3
InChIKeyMJIQQNGRKADMQA-UHFFFAOYSA-N
XLogP2.50
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39098009
5-chloro-6-methoxy-3-phenyl-1,2-benzoxazole
CID 15084637
1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile
CID 87574214
N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid
CID 19826068
(3-chloro-1,2-benzoxazol-5-yl)boronic acid
CID 167714834
(4-chloro-7-methoxyquinazolin-6-yl) acetate;hydrochloride
CID 22022159
3-methoxy-1,2-benzoxazol-5-amine
CID 83668440
2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 102452050
4-chloro-6,7-dimethoxy-2-methylsulfanylquinazoline
CID 114693063
3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 112572038
4-(chloromethyl)-6,7-dimethoxychromen-2-one
CID 12070149
(4-chloro-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 122446171

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-dimethoxy-1,2-benzoxazole?
The IUPAC name of 3-chloro-5,6-dimethoxy-1,2-benzoxazole (CID 117273866) is 3-chloro-5,6-dimethoxy-1,2-benzoxazole.
What is the SMILES notation for 3-chloro-5,6-dimethoxy-1,2-benzoxazole?
The canonical SMILES for 3-chloro-5,6-dimethoxy-1,2-benzoxazole is COc1cc2onc(Cl)c2cc1OC.
What is the InChIKey of 3-chloro-5,6-dimethoxy-1,2-benzoxazole?
The InChIKey is MJIQQNGRKADMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-12-7-3-5-6(4-8(7)13-2)14-11-9(5)10/h3-4H,1-2H3.
What are the key properties of 3-chloro-5,6-dimethoxy-1,2-benzoxazole?
3-chloro-5,6-dimethoxy-1,2-benzoxazole has a molecular weight of 213.62 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-dimethoxy-1,2-benzoxazole is sourced from PubChem (CID 117273866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).