2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid

C16H13NO6 — CID 126114890

IUPAC2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
SMILESCOc1cc2c(cc1/C=N/c1ccc(O)c(C(=O)O)c1)OCO2
InChIInChI=1S/C16H13NO6/c1-21-13-6-15-14(22-8-23-15)4-9(13)7-17-10-2-3-12(18)11(5-10)16(19)20/h2-7,18H,8H2,1H3,(H,19,20)/b17-7+
InChIKeyVGKDHUOPRUZNPD-REZTVBANSA-N
MW315.28 g/mol
LogP2.58
Rot. Bonds4

About 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid

2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid (PubChem CID 126114890) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
PubChem CID126114890
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
SMILESCOc1cc2c(cc1/C=N/c1ccc(O)c(C(=O)O)c1)OCO2
InChIInChI=1S/C16H13NO6/c1-21-13-6-15-14(22-8-23-15)4-9(13)7-17-10-2-3-12(18)11(5-10)16(19)20/h2-7,18H,8H2,1H3,(H,19,20)/b17-7+
InChIKeyVGKDHUOPRUZNPD-REZTVBANSA-N
XLogP2.58
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methoxy-1,3-benzodioxol-5-yl)-N-(2-methylphenyl)methanimine
CID 126101527
5-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 50885112
5-[(2-chlorophenyl)methylideneamino]-2-hydroxybenzoic acid
CID 17384577
5-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 50885110
2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
CID 126091921
N-(2,4-dimethylphenyl)-1-(6-methoxy-1,3-benzodioxol-5-yl)methanimine
CID 126104574
2-methoxy-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126109428
4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126075233
2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
CID 136736042
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-naphthalen-2-ylmethanimine
CID 126111239
5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid
CID 126238876
2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126058894

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid (CID 126114890) is 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid is COc1cc2c(cc1/C=N/c1ccc(O)c(C(=O)O)c1)OCO2.
What is the InChIKey of 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid?
The InChIKey is VGKDHUOPRUZNPD-REZTVBANSA-N. The full InChI is InChI=1S/C16H13NO6/c1-21-13-6-15-14(22-8-23-15)4-9(13)7-17-10-2-3-12(18)11(5-10)16(19)20/h2-7,18H,8H2,1H3,(H,19,20)/b17-7+.
What are the key properties of 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid?
2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid has a molecular weight of 315.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 126114890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).