2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid

C8H12N2O5S — CID 87689925

IUPAC2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid
SMILESNc1ccc(N)c(CC=O)c1.O=S(=O)(O)O
InChIInChI=1S/C8H10N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;1-5(2,3)4/h1-2,4-5H,3,9-10H2;(H2,1,2,3,4)
InChIKeyPZOVLBGOSFSXRK-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.06
Rot. Bonds2

About 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid

2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid (PubChem CID 87689925) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid.

Molecular Properties

Compound Name2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid
PubChem CID87689925
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid
SMILESNc1ccc(N)c(CC=O)c1.O=S(=O)(O)O
InChIInChI=1S/C8H10N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;1-5(2,3)4/h1-2,4-5H,3,9-10H2;(H2,1,2,3,4)
InChIKeyPZOVLBGOSFSXRK-UHFFFAOYSA-N
XLogP-0.06
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-(2,6-dimethylphenyl)phenyl]acetaldehyde
CID 146227561
2-(2-aminophenyl)acetaldehyde;hydrochloride
CID 87322292
2-(2,5-diaminophenyl)ethanol
CID 160672831
2-[4-amino-2-(dimethylamino)phenyl]acetaldehyde
CID 170754741
4-hydroperoxybenzene-1,3-diamine;sulfuric acid
CID 174943515
1-bromo-3-(2,5-diaminophenyl)propan-2-one
CID 131191278
2-(4-amino-2-hydroxy-3-methylphenyl)acetaldehyde
CID 87795726
2-[(cyclopropylmethylamino)methyl]benzene-1,4-diamine
CID 22662370
tert-butyl 5-amino-2-(2-oxoethyl)benzoate
CID 171619426
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
2-ethylaniline;sulfuric acid
CID 67820112
1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid
CID 19357418

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid?
The IUPAC name of 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid (CID 87689925) is 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid.
What is the SMILES notation for 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid?
The canonical SMILES for 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid is Nc1ccc(N)c(CC=O)c1.O=S(=O)(O)O.
What is the InChIKey of 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid?
The InChIKey is PZOVLBGOSFSXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;1-5(2,3)4/h1-2,4-5H,3,9-10H2;(H2,1,2,3,4).
What are the key properties of 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid?
2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid has a molecular weight of 248.26 g/mol, XLogP of -0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diaminophenyl)acetaldehyde;sulfuric acid is sourced from PubChem (CID 87689925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).