3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde

C15H13NO6 — CID 87894032

IUPAC3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
SMILESCOc1ccc(C=O)cc1O.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8O3.C7H5NO3/c1-11-8-3-2-6(5-9)4-7(8)10;9-5-6-1-3-7(4-2-6)8(10)11/h2-5,10H,1H3;1-5H
InChIKeyNGWGGJINAKMXFL-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.62
Rot. Bonds4

About 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde

3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde (PubChem CID 87894032) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
PubChem CID87894032
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
SMILESCOc1ccc(C=O)cc1O.O=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8O3.C7H5NO3/c1-11-8-3-2-6(5-9)4-7(8)10;9-5-6-1-3-7(4-2-6)8(10)11/h2-5,10H,1H3;1-5H
InChIKeyNGWGGJINAKMXFL-UHFFFAOYSA-N
XLogP2.62
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-4-methoxybenzaldehyde
CID 87256894
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
4-methoxy-3-nitrobenzaldehyde
CID 700608
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
CID 2374279
(4-formyl-2-methoxyphenyl) nitrate
CID 22323696
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
3-(3-hydroxy-4-methoxyphenyl)benzaldehyde
CID 53220736
5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 54232892
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde?
The IUPAC name of 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde (CID 87894032) is 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde.
What is the SMILES notation for 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde?
The canonical SMILES for 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde is COc1ccc(C=O)cc1O.O=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde?
The InChIKey is NGWGGJINAKMXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C7H5NO3/c1-11-8-3-2-6(5-9)4-7(8)10;9-5-6-1-3-7(4-2-6)8(10)11/h2-5,10H,1H3;1-5H.
What are the key properties of 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde?
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde has a molecular weight of 303.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde is sourced from PubChem (CID 87894032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).