methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate

C11H8ClNO4 — CID 118482243

IUPACmethyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(C=O)c1OCC#N
InChIInChI=1S/C11H8ClNO4/c1-16-11(15)9-5-8(12)4-7(6-14)10(9)17-3-2-13/h4-6H,3H2,1H3
InChIKeyUIEKUSRIUHWDNF-UHFFFAOYSA-N
MW253.64 g/mol
LogP1.84
Rot. Bonds4

About methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate

methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate (PubChem CID 118482243) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate
PubChem CID118482243
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Namemethyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(C=O)c1OCC#N
InChIInChI=1S/C11H8ClNO4/c1-16-11(15)9-5-8(12)4-7(6-14)10(9)17-3-2-13/h4-6H,3H2,1H3
InChIKeyUIEKUSRIUHWDNF-UHFFFAOYSA-N
XLogP1.84
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
CID 19693335
(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 104666638
methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate
CID 122455178
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile
CID 157289458
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935
3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 113438784
methyl 2-chloro-5-formyl-4-hydroxybenzoate
CID 130063171
methyl 5-chloro-3-[1-(5-chloro-2-methoxy-3-methoxycarbonylphenyl)pent-1-enyl]-2-methoxybenzoate
CID 10073259
methyl 2,5-diacetyloxy-3-formylbenzoate
CID 156852315

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate?
The IUPAC name of methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate (CID 118482243) is methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate.
What is the SMILES notation for methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate?
The canonical SMILES for methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate is COC(=O)c1cc(Cl)cc(C=O)c1OCC#N.
What is the InChIKey of methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate?
The InChIKey is UIEKUSRIUHWDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c1-16-11(15)9-5-8(12)4-7(6-14)10(9)17-3-2-13/h4-6H,3H2,1H3.
What are the key properties of methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate?
methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate has a molecular weight of 253.64 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate is sourced from PubChem (CID 118482243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).