3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid

C10H8ClNO4 — CID 28898022

IUPAC3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC#N
InChIInChI=1S/C10H8ClNO4/c1-15-8-5-6(10(13)14)4-7(11)9(8)16-3-2-12/h4-5H,3H2,1H3,(H,13,14)
InChIKeyRQMDHJFHTGKEKN-UHFFFAOYSA-N
MW241.63 g/mol
LogP1.95
Rot. Bonds4

About 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid

3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid (PubChem CID 28898022) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
PubChem CID28898022
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC#N
InChIInChI=1S/C10H8ClNO4/c1-15-8-5-6(10(13)14)4-7(11)9(8)16-3-2-12/h4-5H,3H2,1H3,(H,13,14)
InChIKeyRQMDHJFHTGKEKN-UHFFFAOYSA-N
XLogP1.95
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
CID 117053248
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
CID 117053258
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 61487582

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid?
The IUPAC name of 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid (CID 28898022) is 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid?
The canonical SMILES for 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Cl)c1OCC#N.
What is the InChIKey of 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid?
The InChIKey is RQMDHJFHTGKEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c1-15-8-5-6(10(13)14)4-7(11)9(8)16-3-2-12/h4-5H,3H2,1H3,(H,13,14).
What are the key properties of 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid?
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid has a molecular weight of 241.63 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid is sourced from PubChem (CID 28898022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).