4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide

C16H14N2O5 — CID 59599864

IUPAC4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N2O5/c1-17(2)16(21)11-5-3-10(4-6-11)12-7-13(9-19)15(20)14(8-12)18(22)23/h3-9,20H,1-2H3
InChIKeyABQUNDUUWZFYNT-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.48
Rot. Bonds4

About 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide

4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide (PubChem CID 59599864) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide
PubChem CID59599864
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N2O5/c1-17(2)16(21)11-5-3-10(4-6-11)12-7-13(9-19)15(20)14(8-12)18(22)23/h3-9,20H,1-2H3
InChIKeyABQUNDUUWZFYNT-UHFFFAOYSA-N
XLogP2.48
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.48
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'}

Analyze 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(dimethylamino)phenyl]-2-hydroxy-3-nitrobenzaldehyde
CID 162352486
5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde
CID 162352490
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde
CID 59599812
2-hydroxy-5-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzaldehyde
CID 59599931
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904
4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
2-nitro-5-(4-nitrophenyl)benzaldehyde
CID 178001755
4-formyl-N,N,3-trimethylbenzamide
CID 131310713
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide?
The IUPAC name of 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide (CID 59599864) is 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide?
The InChIKey is ABQUNDUUWZFYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-17(2)16(21)11-5-3-10(4-6-11)12-7-13(9-19)15(20)14(8-12)18(22)23/h3-9,20H,1-2H3.
What are the key properties of 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide?
4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide has a molecular weight of 314.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 59599864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).