1,3-dichloro-5-ethynyl-2-methoxybenzene

C9H6Cl2O — CID 125479926

IUPAC1,3-dichloro-5-ethynyl-2-methoxybenzene
SMILESC#Cc1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C9H6Cl2O/c1-3-6-4-7(10)9(12-2)8(11)5-6/h1,4-5H,2H3
InChIKeyVGXYSGREWASMJT-UHFFFAOYSA-N
MW201.05 g/mol
LogP2.98
Rot. Bonds1

About 1,3-dichloro-5-ethynyl-2-methoxybenzene

1,3-dichloro-5-ethynyl-2-methoxybenzene (PubChem CID 125479926) has the molecular formula C9H6Cl2O and a molecular weight of 201.05 g/mol. Its IUPAC name is 1,3-dichloro-5-ethynyl-2-methoxybenzene.

Molecular Properties

Compound Name1,3-dichloro-5-ethynyl-2-methoxybenzene
PubChem CID125479926
Molecular FormulaC9H6Cl2O
Molecular Weight201.05 g/mol
Exact Mass199.98
IUPAC Name1,3-dichloro-5-ethynyl-2-methoxybenzene
SMILESC#Cc1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C9H6Cl2O/c1-3-6-4-7(10)9(12-2)8(11)5-6/h1,4-5H,2H3
InChIKeyVGXYSGREWASMJT-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-ethynyl-2-methoxypyridine
CID 74890928
(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine
CID 166458749
1,5-dichloro-2,4-dimethoxy-3-methylbenzene
CID 58961638
1,3-dichloro-5-isothiocyanato-2-methoxybenzene
CID 139634673
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
tris(2,3,5-trichloro-6-methoxyphenyl)borane
CID 87743306
3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645172
methane;1,2,3,4,5-pentafluoro-6-methoxybenzene;1,3,5-trichloro-2-methoxybenzene
CID 157172540
3-chloro-5-ethynyl-2-methylbenzoic acid
CID 175101818
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
1-(3,5-dichloro-4-methoxyphenyl)propane-1,2-diol
CID 85213872
1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene
CID 172879733

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-ethynyl-2-methoxybenzene?
The IUPAC name of 1,3-dichloro-5-ethynyl-2-methoxybenzene (CID 125479926) is 1,3-dichloro-5-ethynyl-2-methoxybenzene.
What is the SMILES notation for 1,3-dichloro-5-ethynyl-2-methoxybenzene?
The canonical SMILES for 1,3-dichloro-5-ethynyl-2-methoxybenzene is C#Cc1cc(Cl)c(OC)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-ethynyl-2-methoxybenzene?
The InChIKey is VGXYSGREWASMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O/c1-3-6-4-7(10)9(12-2)8(11)5-6/h1,4-5H,2H3.
What are the key properties of 1,3-dichloro-5-ethynyl-2-methoxybenzene?
1,3-dichloro-5-ethynyl-2-methoxybenzene has a molecular weight of 201.05 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-ethynyl-2-methoxybenzene is sourced from PubChem (CID 125479926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).