2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol

C16H16N2O6 — CID 158123582

IUPAC2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol
SMILESO=CCc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1cccc(CCO)c1
InChIInChI=1S/C8H7NO3.C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12;10-5-4-7-2-1-3-8(6-7)9(11)12/h1-4,6H,5H2;1-3,6,10H,4-5H2
InChIKeyFRWUREJKEGISCJ-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.47
Rot. Bonds6

About 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol

2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol (PubChem CID 158123582) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol
PubChem CID158123582
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol
SMILESO=CCc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1cccc(CCO)c1
InChIInChI=1S/C8H7NO3.C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12;10-5-4-7-2-1-3-8(6-7)9(11)12/h1-4,6H,5H2;1-3,6,10H,4-5H2
InChIKeyFRWUREJKEGISCJ-UHFFFAOYSA-N
XLogP2.47
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.47
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

CID 157363920
CID 157363920
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
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CID 53237888
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
sodium 2-(3-nitrophenyl)acetate
CID 20571503
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide
CID 134994270
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
8-(3-nitrophenyl)octanoic acid
CID 57120738
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol?
The IUPAC name of 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol (CID 158123582) is 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol is O=CCc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1cccc(CCO)c1.
What is the InChIKey of 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol?
The InChIKey is FRWUREJKEGISCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12;10-5-4-7-2-1-3-8(6-7)9(11)12/h1-4,6H,5H2;1-3,6,10H,4-5H2.
What are the key properties of 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol?
2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol has a molecular weight of 332.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol is sourced from PubChem (CID 158123582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).