2-(3-hydroxy-2-nitrophenyl)acetaldehyde

C8H7NO4 — CID 169410100

IUPAC2-(3-hydroxy-2-nitrophenyl)acetaldehyde
SMILESO=CCc1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c10-5-4-6-2-1-3-7(11)8(6)9(12)13/h1-3,5,11H,4H2
InChIKeyNQSSYKYSMHABPN-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.04
Rot. Bonds3

About 2-(3-hydroxy-2-nitrophenyl)acetaldehyde

2-(3-hydroxy-2-nitrophenyl)acetaldehyde (PubChem CID 169410100) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-(3-hydroxy-2-nitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-hydroxy-2-nitrophenyl)acetaldehyde
PubChem CID169410100
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2-(3-hydroxy-2-nitrophenyl)acetaldehyde
SMILESO=CCc1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c10-5-4-6-2-1-3-7(11)8(6)9(12)13/h1-3,5,11H,4H2
InChIKeyNQSSYKYSMHABPN-UHFFFAOYSA-N
XLogP1.04
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.04
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

lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
2-(2,4-difluoro-3-nitrophenyl)acetaldehyde
CID 129164971
3-(2-hydroxyethylamino)-2-nitrophenol
CID 18984055
2,3-dinitrophenol;1H-pyrrole
CID 141490929
2-(3-nitro-1H-indol-7-yl)acetaldehyde
CID 83881757
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350
2-(1-methyl-3-nitroindol-7-yl)acetaldehyde
CID 83887938
1-(3-hydroxy-2-nitrophenyl)propan-1-one
CID 21450264
(3-fluoro-2-nitrophenyl)methanol
CID 57368636
2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
(NE)-N-[2-[3-(methoxymethyl)-2-nitrophenyl]ethylidene]hydroxylamine
CID 10242718
methyl 2-hydroxy-6-(2-oxoethyl)benzoate
CID 134973194

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-nitrophenyl)acetaldehyde?
The IUPAC name of 2-(3-hydroxy-2-nitrophenyl)acetaldehyde (CID 169410100) is 2-(3-hydroxy-2-nitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(3-hydroxy-2-nitrophenyl)acetaldehyde?
The canonical SMILES for 2-(3-hydroxy-2-nitrophenyl)acetaldehyde is O=CCc1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-hydroxy-2-nitrophenyl)acetaldehyde?
The InChIKey is NQSSYKYSMHABPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c10-5-4-6-2-1-3-7(11)8(6)9(12)13/h1-3,5,11H,4H2.
What are the key properties of 2-(3-hydroxy-2-nitrophenyl)acetaldehyde?
2-(3-hydroxy-2-nitrophenyl)acetaldehyde has a molecular weight of 181.15 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-nitrophenyl)acetaldehyde is sourced from PubChem (CID 169410100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).