4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol

C16H16N2O4 — CID 154312775

IUPAC4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol
SMILESNC(=Cc1ccc(O)cc1O)C(N)=Cc1ccc(O)cc1O
InChIInChI=1S/C16H16N2O4/c17-13(5-9-1-3-11(19)7-15(9)21)14(18)6-10-2-4-12(20)8-16(10)22/h1-8,19-22H,17-18H2
InChIKeyBZUWQJLFQWJZGU-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.81
Rot. Bonds3

About 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol

4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol (PubChem CID 154312775) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol
PubChem CID154312775
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol
SMILESNC(=Cc1ccc(O)cc1O)C(N)=Cc1ccc(O)cc1O
InChIInChI=1S/C16H16N2O4/c17-13(5-9-1-3-11(19)7-15(9)21)14(18)6-10-2-4-12(20)8-16(10)22/h1-8,19-22H,17-18H2
InChIKeyBZUWQJLFQWJZGU-UHFFFAOYSA-N
XLogP1.81
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.31
LogP ≤ 51.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol?
The IUPAC name of 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol (CID 154312775) is 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol.
What is the SMILES notation for 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol?
The canonical SMILES for 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol is NC(=Cc1ccc(O)cc1O)C(N)=Cc1ccc(O)cc1O.
What is the InChIKey of 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol?
The InChIKey is BZUWQJLFQWJZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c17-13(5-9-1-3-11(19)7-15(9)21)14(18)6-10-2-4-12(20)8-16(10)22/h1-8,19-22H,17-18H2.
What are the key properties of 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol?
4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol has a molecular weight of 300.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol is sourced from PubChem (CID 154312775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).