3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate

C17H15N2O6- — CID 54717649

IUPAC3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
SMILESCOc1ccc(/C=N\NC(=O)c2cccc([O-])c2)c(C(=O)O)c1OC
InChIInChI=1S/C17H16N2O6/c1-24-13-7-6-11(14(17(22)23)15(13)25-2)9-18-19-16(21)10-4-3-5-12(20)8-10/h3-9,20H,1-2H3,(H,19,21)(H,22,23)/p-1/b18-9-
InChIKeyWWANNRKHQITBFP-NVMNQCDNSA-M
MW343.32 g/mol
LogP1.24
Rot. Bonds6

About 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate

3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate (PubChem CID 54717649) has the molecular formula C17H15N2O6- and a molecular weight of 343.32 g/mol. Its IUPAC name is 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate.

Molecular Properties

Compound Name3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
PubChem CID54717649
Molecular FormulaC17H15N2O6-
Molecular Weight343.32 g/mol
Exact Mass343.09
IUPAC Name3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
SMILESCOc1ccc(/C=N\NC(=O)c2cccc([O-])c2)c(C(=O)O)c1OC
InChIInChI=1S/C17H16N2O6/c1-24-13-7-6-11(14(17(22)23)15(13)25-2)9-18-19-16(21)10-4-3-5-12(20)8-10/h3-9,20H,1-2H3,(H,19,21)(H,22,23)/p-1/b18-9-
InChIKeyWWANNRKHQITBFP-NVMNQCDNSA-M
XLogP1.24
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54724958
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate
CID 54724959
6-[(E)-[[4-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
CID 86809619
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
6-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 4519390
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
3-chloro-N-[(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 693396
6-[(Z)-(benzhydrylidenehydrazinylidene)methyl]-2,3-dimethoxybenzoic acid
CID 8973020
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928
2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 51856953
6-[(dodecanoylhydrazinylidene)methyl]-2,3-dimethoxybenzoic acid
CID 4639552

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate?
The IUPAC name of 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate (CID 54717649) is 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate.
What is the SMILES notation for 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate?
The canonical SMILES for 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate is COc1ccc(/C=N\NC(=O)c2cccc([O-])c2)c(C(=O)O)c1OC.
What is the InChIKey of 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate?
The InChIKey is WWANNRKHQITBFP-NVMNQCDNSA-M. The full InChI is InChI=1S/C17H16N2O6/c1-24-13-7-6-11(14(17(22)23)15(13)25-2)9-18-19-16(21)10-4-3-5-12(20)8-10/h3-9,20H,1-2H3,(H,19,21)(H,22,23)/p-1/b18-9-.
What are the key properties of 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate?
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate has a molecular weight of 343.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate is sourced from PubChem (CID 54717649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).