4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde

C9H9NO5 — CID 145018495

IUPAC4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
SMILESCOc1c(O)c(C)cc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-5-3-6(4-11)7(10(13)14)9(15-2)8(5)12/h3-4,12H,1-2H3
InChIKeyUGQDBWKQSNCWST-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.43
Rot. Bonds3

About 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde

4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde (PubChem CID 145018495) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
PubChem CID145018495
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
SMILESCOc1c(O)c(C)cc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-5-3-6(4-11)7(10(13)14)9(15-2)8(5)12/h3-4,12H,1-2H3
InChIKeyUGQDBWKQSNCWST-UHFFFAOYSA-N
XLogP1.43
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
CID 7172106
3-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride
CID 87651187
ethyl 3-formyl-5-methoxy-2-nitrobenzoate
CID 171025047
4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
CID 160927262
2,3-dimethoxy-4,5-dimethylbenzaldehyde
CID 66545575
4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
CID 158766673
N-(3-formyl-5-methoxy-2-nitrophenyl)acetamide
CID 141315370
2-methoxy-1,3,4-trimethyl-5-(2-nitroprop-1-enyl)benzene
CID 71326023
2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde
CID 66545661

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde?
The IUPAC name of 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde (CID 145018495) is 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde?
The canonical SMILES for 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde is COc1c(O)c(C)cc(C=O)c1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde?
The InChIKey is UGQDBWKQSNCWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-5-3-6(4-11)7(10(13)14)9(15-2)8(5)12/h3-4,12H,1-2H3.
What are the key properties of 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde?
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde has a molecular weight of 211.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde is sourced from PubChem (CID 145018495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).