2-but-2-ynoxy-5-chlorobenzaldehyde

C11H9ClO2 — CID 62310355

IUPAC2-but-2-ynoxy-5-chlorobenzaldehyde
SMILESCC#CCOc1ccc(Cl)cc1C=O
InChIInChI=1S/C11H9ClO2/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7-8H,6H2,1H3
InChIKeyKCAQUWUYZSWIMB-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.55
Rot. Bonds3

About 2-but-2-ynoxy-5-chlorobenzaldehyde

2-but-2-ynoxy-5-chlorobenzaldehyde (PubChem CID 62310355) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is 2-but-2-ynoxy-5-chlorobenzaldehyde.

Molecular Properties

Compound Name2-but-2-ynoxy-5-chlorobenzaldehyde
PubChem CID62310355
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name2-but-2-ynoxy-5-chlorobenzaldehyde
SMILESCC#CCOc1ccc(Cl)cc1C=O
InChIInChI=1S/C11H9ClO2/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7-8H,6H2,1H3
InChIKeyKCAQUWUYZSWIMB-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-pent-3-ynoxybenzaldehyde
CID 104744169
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
methyl 2-but-2-ynoxy-5-chlorobenzoate
CID 121012121
5-chloro-2-[(4-methylphenyl)methoxy]benzaldehyde
CID 892242
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
5-chloro-2-[2-(2-chlorophenoxy)ethoxy]benzaldehyde
CID 22684407
5-chloro-2-(3,3,3-trifluoropropoxy)benzaldehyde
CID 60772707
5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]benzaldehyde
CID 20992054
5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62699555
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 63056712
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
5-chloro-2-[(2,6-dimethyl-4-pyridinyl)methoxy]benzaldehyde;ethane
CID 142322438

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-5-chlorobenzaldehyde?
The IUPAC name of 2-but-2-ynoxy-5-chlorobenzaldehyde (CID 62310355) is 2-but-2-ynoxy-5-chlorobenzaldehyde.
What is the SMILES notation for 2-but-2-ynoxy-5-chlorobenzaldehyde?
The canonical SMILES for 2-but-2-ynoxy-5-chlorobenzaldehyde is CC#CCOc1ccc(Cl)cc1C=O.
What is the InChIKey of 2-but-2-ynoxy-5-chlorobenzaldehyde?
The InChIKey is KCAQUWUYZSWIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7-8H,6H2,1H3.
What are the key properties of 2-but-2-ynoxy-5-chlorobenzaldehyde?
2-but-2-ynoxy-5-chlorobenzaldehyde has a molecular weight of 208.64 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-5-chlorobenzaldehyde is sourced from PubChem (CID 62310355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).