2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate

C8H9NO3 — CID 133059277

IUPAC2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate
SMILESNc1ccc(C(=O)C=O)cc1.O
InChIInChI=1S/C8H7NO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H,9H2;1H2
InChIKeyQQWFKIJPQOVGMN-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.17
Rot. Bonds2

About 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate

2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate (PubChem CID 133059277) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate
PubChem CID133059277
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate
SMILESNc1ccc(C(=O)C=O)cc1.O
InChIInChI=1S/C8H7NO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H,9H2;1H2
InChIKeyQQWFKIJPQOVGMN-UHFFFAOYSA-N
XLogP-0.17
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate
CID 173440515
3-amino-1-(4-aminophenyl)prop-2-en-1-one
CID 70629831
2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde
CID 102006088
1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one
CID 88605757
2-(4-ethynylphenyl)-2-oxoacetaldehyde
CID 175161680
4-aminobenzenecarbothioic S-acid
CID 18539755
4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(1-(4-aminophenyl)ethanone);yttrium
CID 58212341
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
1-(4-aminophenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
CID 2784128
2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde
CID 174444036
[4-[4-(4-aminobenzoyl)phenyl]phenyl]-(4-aminophenyl)methanone
CID 14344374

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate?
The IUPAC name of 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate (CID 133059277) is 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate.
What is the SMILES notation for 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate?
The canonical SMILES for 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate is Nc1ccc(C(=O)C=O)cc1.O.
What is the InChIKey of 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate?
The InChIKey is QQWFKIJPQOVGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H,9H2;1H2.
What are the key properties of 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate?
2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate has a molecular weight of 167.16 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate is sourced from PubChem (CID 133059277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).