2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol

C10H12N2O — CID 88918090

IUPAC2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol
SMILESC=C/C=C\c1c(N)ccc(O)c1N
InChIInChI=1S/C10H12N2O/c1-2-3-4-7-8(11)5-6-9(13)10(7)12/h2-6,13H,1,11-12H2/b4-3-
InChIKeyUTEBSXAWUIBKCQ-ARJAWSKDSA-N
MW176.22 g/mol
LogP1.76
Rot. Bonds2

About 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol

2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol (PubChem CID 88918090) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol
PubChem CID88918090
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol
SMILESC=C/C=C\c1c(N)ccc(O)c1N
InChIInChI=1S/C10H12N2O/c1-2-3-4-7-8(11)5-6-9(13)10(7)12/h2-6,13H,1,11-12H2/b4-3-
InChIKeyUTEBSXAWUIBKCQ-ARJAWSKDSA-N
XLogP1.76
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.76
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol?
The IUPAC name of 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol (CID 88918090) is 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol.
What is the SMILES notation for 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol?
The canonical SMILES for 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol is C=C/C=C\c1c(N)ccc(O)c1N.
What is the InChIKey of 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol?
The InChIKey is UTEBSXAWUIBKCQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H12N2O/c1-2-3-4-7-8(11)5-6-9(13)10(7)12/h2-6,13H,1,11-12H2/b4-3-.
What are the key properties of 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol?
2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol has a molecular weight of 176.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-3-[(1Z)-buta-1,3-dienyl]phenol is sourced from PubChem (CID 88918090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).