2-chloro-5-(cyanomethoxy)benzoic acid

C9H6ClNO3 — CID 106500563

IUPAC2-chloro-5-(cyanomethoxy)benzoic acid
SMILESN#CCOc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H6ClNO3/c10-8-2-1-6(14-4-3-11)5-7(8)9(12)13/h1-2,5H,4H2,(H,12,13)
InChIKeyQLGJNFIUPBJVMZ-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.94
Rot. Bonds3

About 2-chloro-5-(cyanomethoxy)benzoic acid

2-chloro-5-(cyanomethoxy)benzoic acid (PubChem CID 106500563) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 2-chloro-5-(cyanomethoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(cyanomethoxy)benzoic acid
PubChem CID106500563
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name2-chloro-5-(cyanomethoxy)benzoic acid
SMILESN#CCOc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H6ClNO3/c10-8-2-1-6(14-4-3-11)5-7(8)9(12)13/h1-2,5H,4H2,(H,12,13)
InChIKeyQLGJNFIUPBJVMZ-UHFFFAOYSA-N
XLogP1.94
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189749
5-(3-aminopropoxy)-2-chlorobenzoic acid
CID 106500800
2-chloro-5-(4-hydroxybutoxy)benzoic acid
CID 106500457
2-chloro-5-(3-hydroxybutoxy)benzoic acid
CID 106500843
2-chloro-5-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106500719
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
2-(4-bromo-3-chlorophenoxy)acetonitrile
CID 130608314
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
2-chloro-5-(5-cyanopyrazin-2-yl)oxybenzoic acid
CID 106502939
2-chloro-5-(3-cyanopyrazin-2-yl)oxybenzoic acid
CID 106502963
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874
2-chloro-5-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106500553

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(cyanomethoxy)benzoic acid?
The IUPAC name of 2-chloro-5-(cyanomethoxy)benzoic acid (CID 106500563) is 2-chloro-5-(cyanomethoxy)benzoic acid.
What is the SMILES notation for 2-chloro-5-(cyanomethoxy)benzoic acid?
The canonical SMILES for 2-chloro-5-(cyanomethoxy)benzoic acid is N#CCOc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(cyanomethoxy)benzoic acid?
The InChIKey is QLGJNFIUPBJVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-8-2-1-6(14-4-3-11)5-7(8)9(12)13/h1-2,5H,4H2,(H,12,13).
What are the key properties of 2-chloro-5-(cyanomethoxy)benzoic acid?
2-chloro-5-(cyanomethoxy)benzoic acid has a molecular weight of 211.60 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(cyanomethoxy)benzoic acid is sourced from PubChem (CID 106500563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).