2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid

C16H16N2O4 — CID 5136185

IUPAC2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cccc(C=NNc2ccccc2C(=O)O)c1OC
InChIInChI=1S/C16H16N2O4/c1-21-14-9-5-6-11(15(14)22-2)10-17-18-13-8-4-3-7-12(13)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyFRTOZJJLXZVIBT-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid

2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 5136185) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID5136185
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cccc(C=NNc2ccccc2C(=O)O)c1OC
InChIInChI=1S/C16H16N2O4/c1-21-14-9-5-6-11(15(14)22-2)10-17-18-13-8-4-3-7-12(13)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyFRTOZJJLXZVIBT-UHFFFAOYSA-N
XLogP2.85
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-6-methoxyphenolate
CID 135708289
2-[2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841262
2-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]benzoic acid
CID 45327399
2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 135713651
2-[(2E)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid
CID 20846182
2-[(2E)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110338657
2-[(2E)-2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339562
2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841233
2-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]benzoic acid
CID 45463584
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-fluoroaniline
CID 9076349
2-chloro-5-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7416481
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 4661365

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 5136185) is 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid is COc1cccc(C=NNc2ccccc2C(=O)O)c1OC.
What is the InChIKey of 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is FRTOZJJLXZVIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-14-9-5-6-11(15(14)22-2)10-17-18-13-8-4-3-7-12(13)16(19)20/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid?
2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 5136185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).