5-benzyl-2-hydroxy-3-nitrobenzaldehyde

C14H11NO4 — CID 871077

IUPAC5-benzyl-2-hydroxy-3-nitrobenzaldehyde
SMILESO=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H11NO4/c16-9-12-7-11(6-10-4-2-1-3-5-10)8-13(14(12)17)15(18)19/h1-5,7-9,17H,6H2
InChIKeyRKJXVCLOGNLZOI-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.70
Rot. Bonds4

About 5-benzyl-2-hydroxy-3-nitrobenzaldehyde

5-benzyl-2-hydroxy-3-nitrobenzaldehyde (PubChem CID 871077) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-benzyl-2-hydroxy-3-nitrobenzaldehyde.

Molecular Properties

Compound Name5-benzyl-2-hydroxy-3-nitrobenzaldehyde
PubChem CID871077
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name5-benzyl-2-hydroxy-3-nitrobenzaldehyde
SMILESO=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H11NO4/c16-9-12-7-11(6-10-4-2-1-3-5-10)8-13(14(12)17)15(18)19/h1-5,7-9,17H,6H2
InChIKeyRKJXVCLOGNLZOI-UHFFFAOYSA-N
XLogP2.70
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol
CID 3587878
1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone
CID 4086313
4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol
CID 3923756
(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870536
4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 171132218
2-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 173211941
3-benzyl-5-hydroxy-2-nitrobenzaldehyde
CID 141034021
N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
CID 3916026
4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136844832
(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate
CID 19930653
4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 4019500
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-hydroxy-3-nitrobenzaldehyde?
The IUPAC name of 5-benzyl-2-hydroxy-3-nitrobenzaldehyde (CID 871077) is 5-benzyl-2-hydroxy-3-nitrobenzaldehyde.
What is the SMILES notation for 5-benzyl-2-hydroxy-3-nitrobenzaldehyde?
The canonical SMILES for 5-benzyl-2-hydroxy-3-nitrobenzaldehyde is O=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-benzyl-2-hydroxy-3-nitrobenzaldehyde?
The InChIKey is RKJXVCLOGNLZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-9-12-7-11(6-10-4-2-1-3-5-10)8-13(14(12)17)15(18)19/h1-5,7-9,17H,6H2.
What are the key properties of 5-benzyl-2-hydroxy-3-nitrobenzaldehyde?
5-benzyl-2-hydroxy-3-nitrobenzaldehyde has a molecular weight of 257.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-hydroxy-3-nitrobenzaldehyde is sourced from PubChem (CID 871077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).