3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid

C10H9NO4 — CID 177120819

IUPAC3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1[N+]#[11C-]
InChIInChI=1S/C10H9NO4/c1-11-9-7(14-2)4-6(10(12)13)5-8(9)15-3/h4-5H,2-3H3,(H,12,13)/i1-1
InChIKeyUDPLFWIQVUAXCV-BJUDXGSMSA-N
MW206.19 g/mol
LogP1.95
Rot. Bonds3

About 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid

3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid (PubChem CID 177120819) has the molecular formula C10H9NO4 and a molecular weight of 206.19 g/mol. Its IUPAC name is 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
PubChem CID177120819
Molecular FormulaC10H9NO4
Molecular Weight206.19 g/mol
Exact Mass206.06
IUPAC Name3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1[N+]#[11C-]
InChIInChI=1S/C10H9NO4/c1-11-9-7(14-2)4-6(10(12)13)5-8(9)15-3/h4-5H,2-3H3,(H,12,13)/i1-1
InChIKeyUDPLFWIQVUAXCV-BJUDXGSMSA-N
XLogP1.95
TPSA60.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-amino-3-methoxy-5-sulfanylbenzoic acid
CID 23091979
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3,4-dimethoxybenzoic acid;methanol
CID 144580050
5-isocyano-3-methoxypyridine-2-carboxylic acid
CID 123528832
4,9-dimethoxyphenazine-2,7-dicarboxylic acid
CID 146380937
4-(ethylamino)-3,5-dimethoxybenzoic acid
CID 21280955
3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 101437500
2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid
CID 142642742
5,6-dimethoxypyridine-3-carboxylic acid
CID 12563086
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid?
The IUPAC name of 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid (CID 177120819) is 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid is COc1cc(C(=O)O)cc(OC)c1[N+]#[11C-].
What is the InChIKey of 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid?
The InChIKey is UDPLFWIQVUAXCV-BJUDXGSMSA-N. The full InChI is InChI=1S/C10H9NO4/c1-11-9-7(14-2)4-6(10(12)13)5-8(9)15-3/h4-5H,2-3H3,(H,12,13)/i1-1.
What are the key properties of 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid?
3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid has a molecular weight of 206.19 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid is sourced from PubChem (CID 177120819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).