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

C16H14N2O10 — CID 87967625

IUPAC3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(C=O)cc1O.COc1ccc(C=O)c([N+](=O)[O-])c1O
InChIInChI=1S/2C8H7NO5/c1-14-8-3-6(9(12)13)5(4-10)2-7(8)11;1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2*2-4,11H,1H3
InChIKeyGRPOYFBLLQIOFU-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.24
Rot. Bonds6

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

3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde (PubChem CID 87967625) has the molecular formula C16H14N2O10 and a molecular weight of 394.29 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde
PubChem CID87967625
Molecular FormulaC16H14N2O10
Molecular Weight394.29 g/mol
Exact Mass394.06
IUPAC Name3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(C=O)cc1O.COc1ccc(C=O)c([N+](=O)[O-])c1O
InChIInChI=1S/2C8H7NO5/c1-14-8-3-6(9(12)13)5(4-10)2-7(8)11;1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2*2-4,11H,1H3
InChIKeyGRPOYFBLLQIOFU-UHFFFAOYSA-N
XLogP2.24
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
CID 158766673
3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110518051
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
4-hydroxy-2,5-dinitrobenzaldehyde
CID 118176049
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde
CID 66545661
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
6-methoxy-2-methyl-3-nitrophenol
CID 10058181

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde (CID 87967625) is 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde is COc1cc([N+](=O)[O-])c(C=O)cc1O.COc1ccc(C=O)c([N+](=O)[O-])c1O.
What is the InChIKey of 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde?
The InChIKey is GRPOYFBLLQIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7NO5/c1-14-8-3-6(9(12)13)5(4-10)2-7(8)11;1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2*2-4,11H,1H3.
What are the key properties of 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde?
3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde has a molecular weight of 394.29 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 87967625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).