3-(cyanomethyl)-4,5-dimethoxybenzoic acid

C11H11NO4 — CID 117315228

IUPAC3-(cyanomethyl)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CC#N)c1OC
InChIInChI=1S/C11H11NO4/c1-15-9-6-8(11(13)14)5-7(3-4-12)10(9)16-2/h5-6H,3H2,1-2H3,(H,13,14)
InChIKeyZBSLJYDRIHIVKJ-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.47
Rot. Bonds4

About 3-(cyanomethyl)-4,5-dimethoxybenzoic acid

3-(cyanomethyl)-4,5-dimethoxybenzoic acid (PubChem CID 117315228) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(cyanomethyl)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-4,5-dimethoxybenzoic acid
PubChem CID117315228
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(cyanomethyl)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CC#N)c1OC
InChIInChI=1S/C11H11NO4/c1-15-9-6-8(11(13)14)5-7(3-4-12)10(9)16-2/h5-6H,3H2,1-2H3,(H,13,14)
InChIKeyZBSLJYDRIHIVKJ-UHFFFAOYSA-N
XLogP1.47
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
4-cyano-3-ethyl-5-methoxybenzoic acid
CID 131475203
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
CID 89081793
methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate
CID 173472121
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
3,4-dimethoxy-5-prop-1-ynylbenzoic acid
CID 68685838
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117417276

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(cyanomethyl)-4,5-dimethoxybenzoic acid (CID 117315228) is 3-(cyanomethyl)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(cyanomethyl)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(cyanomethyl)-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(CC#N)c1OC.
What is the InChIKey of 3-(cyanomethyl)-4,5-dimethoxybenzoic acid?
The InChIKey is ZBSLJYDRIHIVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-9-6-8(11(13)14)5-7(3-4-12)10(9)16-2/h5-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-(cyanomethyl)-4,5-dimethoxybenzoic acid?
3-(cyanomethyl)-4,5-dimethoxybenzoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 117315228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).