2-chloro-4-ethynyl-1-methoxybenzene

C9H7ClO — CID 6431983

IUPAC2-chloro-4-ethynyl-1-methoxybenzene
SMILESC#Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C9H7ClO/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6H,2H3
InChIKeyCQJNAMMLEBMXFO-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.33
Rot. Bonds1

About 2-chloro-4-ethynyl-1-methoxybenzene

2-chloro-4-ethynyl-1-methoxybenzene (PubChem CID 6431983) has the molecular formula C9H7ClO and a molecular weight of 166.61 g/mol. Its IUPAC name is 2-chloro-4-ethynyl-1-methoxybenzene.

Molecular Properties

Compound Name2-chloro-4-ethynyl-1-methoxybenzene
PubChem CID6431983
Molecular FormulaC9H7ClO
Molecular Weight166.61 g/mol
Exact Mass166.02
IUPAC Name2-chloro-4-ethynyl-1-methoxybenzene
SMILESC#Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C9H7ClO/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6H,2H3
InChIKeyCQJNAMMLEBMXFO-UHFFFAOYSA-N
XLogP2.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.33
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

1-Chloro-2-methoxy-4-methylbenzene
CID 99352
1,3-dichloro-5-[(1E)-2-(4-methoxyphenyl)ethenyl]-benzene
CID 10062125
1,3-dichloro-5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11414783
3-Chloro-4-methoxycinnamic acid
CID 900853
3-Chloro-4-methoxytoluene
CID 140873
1-chloro-3-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 6110518
3-Chloro-4-methoxybenzonitrile
CID 4323105
2-Chloro-4-methoxytoluene
CID 6951757
(3-Chloro-4-methoxyphenyl)methanol
CID 4312004
4-(Bromomethyl)-2-chloro-1-methoxybenzene
CID 11470370
4-Chloro-2-ethynyl-1-methoxybenzene
CID 23260703
4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene
CID 2773849

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethynyl-1-methoxybenzene?
The IUPAC name of 2-chloro-4-ethynyl-1-methoxybenzene (CID 6431983) is 2-chloro-4-ethynyl-1-methoxybenzene.
What is the SMILES notation for 2-chloro-4-ethynyl-1-methoxybenzene?
The canonical SMILES for 2-chloro-4-ethynyl-1-methoxybenzene is C#Cc1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-chloro-4-ethynyl-1-methoxybenzene?
The InChIKey is CQJNAMMLEBMXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6H,2H3.
What are the key properties of 2-chloro-4-ethynyl-1-methoxybenzene?
2-chloro-4-ethynyl-1-methoxybenzene has a molecular weight of 166.61 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethynyl-1-methoxybenzene is sourced from PubChem (CID 6431983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).