4-aminobenzene-1,3-diol;toluene

C13H15NO2 — CID 143575569

IUPAC4-aminobenzene-1,3-diol;toluene
SMILESCc1ccccc1.Nc1ccc(O)cc1O
InChIInChI=1S/C7H8.C6H7NO2/c1-7-5-3-2-4-6-7;7-5-2-1-4(8)3-6(5)9/h2-6H,1H3;1-3,8-9H,7H2
InChIKeyXQUMMSUHYQVBRG-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.68
Rot. Bonds

About 4-aminobenzene-1,3-diol;toluene

4-aminobenzene-1,3-diol;toluene (PubChem CID 143575569) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-aminobenzene-1,3-diol;toluene.

Molecular Properties

Compound Name4-aminobenzene-1,3-diol;toluene
PubChem CID143575569
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-aminobenzene-1,3-diol;toluene
SMILESCc1ccccc1.Nc1ccc(O)cc1O
InChIInChI=1S/C7H8.C6H7NO2/c1-7-5-3-2-4-6-7;7-5-2-1-4(8)3-6(5)9/h2-6H,1H3;1-3,8-9H,7H2
InChIKeyXQUMMSUHYQVBRG-UHFFFAOYSA-N
XLogP2.68
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(Phenylazo)resorcinol
CID 16325
5-Amino-2,4-dihydroxy-alpha-methylphenylethylamine
CID 129444
4-Aminoresorcinol
CID 432827
4-Aminobenzene-1,3-diol hydrochloride
CID 13408822
Stilbene derivative, 3
CID 46191176
2-Amino-4-((3-amino-4-hydroxyphenyl)methyl)phenol
CID 138746
4-Amino-6-(2-amino-ethyl)-benzene-1,3-diol
CID 15284795
4-[(4-Hydroxyphenyl)diazenyl]benzene-1,3-diol
CID 135469322
2,2',4'-Trihydroxyazobenzene
CID 78583
2,2',4,4'-Tetrahydroxyazobenzene
CID 136502279
2,2'-Methylenebis(4-aminophenol)
CID 10176981
Resorcinol, 4-amino-6-hexyl-, hydrochloride
CID 120471

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzene-1,3-diol;toluene?
The IUPAC name of 4-aminobenzene-1,3-diol;toluene (CID 143575569) is 4-aminobenzene-1,3-diol;toluene.
What is the SMILES notation for 4-aminobenzene-1,3-diol;toluene?
The canonical SMILES for 4-aminobenzene-1,3-diol;toluene is Cc1ccccc1.Nc1ccc(O)cc1O.
What is the InChIKey of 4-aminobenzene-1,3-diol;toluene?
The InChIKey is XQUMMSUHYQVBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H7NO2/c1-7-5-3-2-4-6-7;7-5-2-1-4(8)3-6(5)9/h2-6H,1H3;1-3,8-9H,7H2.
What are the key properties of 4-aminobenzene-1,3-diol;toluene?
4-aminobenzene-1,3-diol;toluene has a molecular weight of 217.27 g/mol, XLogP of 2.68, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzene-1,3-diol;toluene is sourced from PubChem (CID 143575569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).