1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene

C12H12Cl2O — CID 131187600

IUPAC1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene
SMILESCOc1cccc(Cl)c1C#CCCCCl
InChIInChI=1S/C12H12Cl2O/c1-15-12-8-5-7-11(14)10(12)6-3-2-4-9-13/h5,7-8H,2,4,9H2,1H3
InChIKeyFHVJTWABKSRQQV-UHFFFAOYSA-N
MW243.13 g/mol
LogP3.72
Rot. Bonds3

About 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene

1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene (PubChem CID 131187600) has the molecular formula C12H12Cl2O and a molecular weight of 243.13 g/mol. Its IUPAC name is 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene
PubChem CID131187600
Molecular FormulaC12H12Cl2O
Molecular Weight243.13 g/mol
Exact Mass242.03
IUPAC Name1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene
SMILESCOc1cccc(Cl)c1C#CCCCCl
InChIInChI=1S/C12H12Cl2O/c1-15-12-8-5-7-11(14)10(12)6-3-2-4-9-13/h5,7-8H,2,4,9H2,1H3
InChIKeyFHVJTWABKSRQQV-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-6-methoxyphenyl)but-3-yn-1-ol
CID 130609909
6-(2,6-dimethoxyphenyl)hex-5-yn-1-amine
CID 106208844
1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene
CID 135074648
1-hepta-1,6-diynyl-2-methoxynaphthalene
CID 46845898
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 10828230
1-chloro-2-methoxybenzene
CID 13011
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
1-(5-chloropent-1-ynyl)-2-methylbenzene
CID 112554310
1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene
CID 116545137

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene?
The IUPAC name of 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene (CID 131187600) is 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene.
What is the SMILES notation for 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene?
The canonical SMILES for 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene is COc1cccc(Cl)c1C#CCCCCl.
What is the InChIKey of 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene?
The InChIKey is FHVJTWABKSRQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O/c1-15-12-8-5-7-11(14)10(12)6-3-2-4-9-13/h5,7-8H,2,4,9H2,1H3.
What are the key properties of 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene?
1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene has a molecular weight of 243.13 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene is sourced from PubChem (CID 131187600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).