4-aminobenzene-1,2-diol;ethene;ethoxyethane

C12H21NO3 — CID 70526305

IUPAC4-aminobenzene-1,2-diol;ethene;ethoxyethane
SMILESC=C.CCOCC.Nc1ccc(O)c(O)c1
InChIInChI=1S/C6H7NO2.C4H10O.C2H4/c7-4-1-2-5(8)6(9)3-4;1-3-5-4-2;1-2/h1-3,8-9H,7H2;3-4H2,1-2H3;1-2H2
InChIKeyMOZKRNJPFMINRP-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.53
Rot. Bonds2

About 4-aminobenzene-1,2-diol;ethene;ethoxyethane

4-aminobenzene-1,2-diol;ethene;ethoxyethane (PubChem CID 70526305) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-aminobenzene-1,2-diol;ethene;ethoxyethane.

Molecular Properties

Compound Name4-aminobenzene-1,2-diol;ethene;ethoxyethane
PubChem CID70526305
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-aminobenzene-1,2-diol;ethene;ethoxyethane
SMILESC=C.CCOCC.Nc1ccc(O)c(O)c1
InChIInChI=1S/C6H7NO2.C4H10O.C2H4/c7-4-1-2-5(8)6(9)3-4;1-3-5-4-2;1-2/h1-3,8-9H,7H2;3-4H2,1-2H3;1-2H2
InChIKeyMOZKRNJPFMINRP-UHFFFAOYSA-N
XLogP2.53
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzene-1,2-diol;ethene;ethoxyethane?
The IUPAC name of 4-aminobenzene-1,2-diol;ethene;ethoxyethane (CID 70526305) is 4-aminobenzene-1,2-diol;ethene;ethoxyethane.
What is the SMILES notation for 4-aminobenzene-1,2-diol;ethene;ethoxyethane?
The canonical SMILES for 4-aminobenzene-1,2-diol;ethene;ethoxyethane is C=C.CCOCC.Nc1ccc(O)c(O)c1.
What is the InChIKey of 4-aminobenzene-1,2-diol;ethene;ethoxyethane?
The InChIKey is MOZKRNJPFMINRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.C4H10O.C2H4/c7-4-1-2-5(8)6(9)3-4;1-3-5-4-2;1-2/h1-3,8-9H,7H2;3-4H2,1-2H3;1-2H2.
What are the key properties of 4-aminobenzene-1,2-diol;ethene;ethoxyethane?
4-aminobenzene-1,2-diol;ethene;ethoxyethane has a molecular weight of 227.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzene-1,2-diol;ethene;ethoxyethane is sourced from PubChem (CID 70526305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).