1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol

C10H12N2O2 — CID 144938090

IUPAC1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol
SMILESC=C(O)c1c(N)ccc(N)c1C(=C)O
InChIInChI=1S/C10H12N2O2/c1-5(13)9-7(11)3-4-8(12)10(9)6(2)14/h3-4,13-14H,1-2,11-12H2
InChIKeySJUWHLLMEBFQOG-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.91
Rot. Bonds2

About 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol

1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol (PubChem CID 144938090) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol.

Molecular Properties

Compound Name1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol
PubChem CID144938090
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol
SMILESC=C(O)c1c(N)ccc(N)c1C(=C)O
InChIInChI=1S/C10H12N2O2/c1-5(13)9-7(11)3-4-8(12)10(9)6(2)14/h3-4,13-14H,1-2,11-12H2
InChIKeySJUWHLLMEBFQOG-UHFFFAOYSA-N
XLogP1.91
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol?
The IUPAC name of 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol (CID 144938090) is 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol.
What is the SMILES notation for 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol?
The canonical SMILES for 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol is C=C(O)c1c(N)ccc(N)c1C(=C)O.
What is the InChIKey of 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol?
The InChIKey is SJUWHLLMEBFQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-5(13)9-7(11)3-4-8(12)10(9)6(2)14/h3-4,13-14H,1-2,11-12H2.
What are the key properties of 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol?
1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol has a molecular weight of 192.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-diamino-2-(1-hydroxyethenyl)phenyl]ethenol is sourced from PubChem (CID 144938090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).