(2-chloro-3-formyl-6-methoxyphenyl) acetate

C10H9ClO4 — CID 14450993

IUPAC(2-chloro-3-formyl-6-methoxyphenyl) acetate
SMILESCOc1ccc(C=O)c(Cl)c1OC(C)=O
InChIInChI=1S/C10H9ClO4/c1-6(13)15-10-8(14-2)4-3-7(5-12)9(10)11/h3-5H,1-2H3
InChIKeyHIMMACGPRADPJO-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.09
Rot. Bonds3

About (2-chloro-3-formyl-6-methoxyphenyl) acetate

(2-chloro-3-formyl-6-methoxyphenyl) acetate (PubChem CID 14450993) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is (2-chloro-3-formyl-6-methoxyphenyl) acetate.

Molecular Properties

Compound Name(2-chloro-3-formyl-6-methoxyphenyl) acetate
PubChem CID14450993
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name(2-chloro-3-formyl-6-methoxyphenyl) acetate
SMILESCOc1ccc(C=O)c(Cl)c1OC(C)=O
InChIInChI=1S/C10H9ClO4/c1-6(13)15-10-8(14-2)4-3-7(5-12)9(10)11/h3-5H,1-2H3
InChIKeyHIMMACGPRADPJO-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(3-bromo-2-formyl-6-methoxyphenyl) acetate
CID 10192904
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
CID 22633147
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(4-formylnaphthalen-1-yl) acetate
CID 15584813
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-formyl-6-methoxyphenyl) acetate?
The IUPAC name of (2-chloro-3-formyl-6-methoxyphenyl) acetate (CID 14450993) is (2-chloro-3-formyl-6-methoxyphenyl) acetate.
What is the SMILES notation for (2-chloro-3-formyl-6-methoxyphenyl) acetate?
The canonical SMILES for (2-chloro-3-formyl-6-methoxyphenyl) acetate is COc1ccc(C=O)c(Cl)c1OC(C)=O.
What is the InChIKey of (2-chloro-3-formyl-6-methoxyphenyl) acetate?
The InChIKey is HIMMACGPRADPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-6(13)15-10-8(14-2)4-3-7(5-12)9(10)11/h3-5H,1-2H3.
What are the key properties of (2-chloro-3-formyl-6-methoxyphenyl) acetate?
(2-chloro-3-formyl-6-methoxyphenyl) acetate has a molecular weight of 228.63 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-formyl-6-methoxyphenyl) acetate is sourced from PubChem (CID 14450993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).