4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde

C9H11NO4 — CID 117286677

IUPAC4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(CNO)cc1O
InChIInChI=1S/C9H11NO4/c1-14-9-3-7(5-11)6(4-10-13)2-8(9)12/h2-3,5,10,12-13H,4H2,1H3
InChIKeyDWPZQLLTZZJBEU-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.69
Rot. Bonds4

About 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde

4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde (PubChem CID 117286677) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde
PubChem CID117286677
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(CNO)cc1O
InChIInChI=1S/C9H11NO4/c1-14-9-3-7(5-11)6(4-10-13)2-8(9)12/h2-3,5,10,12-13H,4H2,1H3
InChIKeyDWPZQLLTZZJBEU-UHFFFAOYSA-N
XLogP0.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[(hydroxyamino)methyl]-2-methoxyphenol
CID 117372651
methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170470049
4-fluoro-5-methoxy-2-(methylaminomethyl)benzaldehyde
CID 144870158
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
CID 90730057
2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496309
4-fluoro-2-[(hydroxyamino)methyl]benzaldehyde
CID 117276677
methyl 2-(2-formyl-5-hydroxy-4-methoxyphenyl)-2-hydroxyacetate
CID 117352583
2-(2-aminopropan-2-yl)-4-hydroxy-5-methoxybenzaldehyde
CID 117298714
4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
CID 134869051
4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478897

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde?
The IUPAC name of 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde (CID 117286677) is 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde.
What is the SMILES notation for 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde?
The canonical SMILES for 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde is COc1cc(C=O)c(CNO)cc1O.
What is the InChIKey of 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde?
The InChIKey is DWPZQLLTZZJBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-14-9-3-7(5-11)6(4-10-13)2-8(9)12/h2-3,5,10,12-13H,4H2,1H3.
What are the key properties of 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde?
4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde has a molecular weight of 197.19 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde is sourced from PubChem (CID 117286677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).