1-(3-chloroprop-1-ynyl)-4-methoxybenzene

C10H9ClO — CID 60801100

IUPAC1-(3-chloroprop-1-ynyl)-4-methoxybenzene
SMILESCOc1ccc(C#CCCl)cc1
InChIInChI=1S/C10H9ClO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,8H2,1H3
InChIKeyZXZDMCHCPLWGLJ-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.29
Rot. Bonds1

About 1-(3-chloroprop-1-ynyl)-4-methoxybenzene

1-(3-chloroprop-1-ynyl)-4-methoxybenzene (PubChem CID 60801100) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-methoxybenzene
PubChem CID60801100
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name1-(3-chloroprop-1-ynyl)-4-methoxybenzene
SMILESCOc1ccc(C#CCCl)cc1
InChIInChI=1S/C10H9ClO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,8H2,1H3
InChIKeyZXZDMCHCPLWGLJ-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloroprop-1-ynyl)-6-(methoxymethoxy)naphthalene
CID 65364529
2-(4-chlorobut-1-ynyl)-6-methoxynaphthalene
CID 54995772
2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
CID 60801453
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene
CID 81113533
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
1-(7-iodohept-1-ynyl)-4-methoxybenzene
CID 102309739
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922764
5-(4-methoxyphenyl)pent-4-ynamide
CID 125493873
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-(3-chlorobut-1-ynyl)-4-methoxybenzene
CID 121218396

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-methoxybenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-methoxybenzene (CID 60801100) is 1-(3-chloroprop-1-ynyl)-4-methoxybenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-methoxybenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-methoxybenzene is COc1ccc(C#CCCl)cc1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-methoxybenzene?
The InChIKey is ZXZDMCHCPLWGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,8H2,1H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-methoxybenzene?
1-(3-chloroprop-1-ynyl)-4-methoxybenzene has a molecular weight of 180.63 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-methoxybenzene is sourced from PubChem (CID 60801100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).