2,8-diaminonaphthalene-1,3,6-triol

C10H10N2O3 — CID 123794255

IUPAC2,8-diaminonaphthalene-1,3,6-triol
SMILESNc1c(O)cc2cc(O)cc(N)c2c1O
InChIInChI=1S/C10H10N2O3/c11-6-3-5(13)1-4-2-7(14)9(12)10(15)8(4)6/h1-3,13-15H,11-12H2
InChIKeyZWIGAVNHYWWTLE-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.12
Rot. Bonds

About 2,8-diaminonaphthalene-1,3,6-triol

2,8-diaminonaphthalene-1,3,6-triol (PubChem CID 123794255) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2,8-diaminonaphthalene-1,3,6-triol.

Molecular Properties

Compound Name2,8-diaminonaphthalene-1,3,6-triol
PubChem CID123794255
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name2,8-diaminonaphthalene-1,3,6-triol
SMILESNc1c(O)cc2cc(O)cc(N)c2c1O
InChIInChI=1S/C10H10N2O3/c11-6-3-5(13)1-4-2-7(14)9(12)10(15)8(4)6/h1-3,13-15H,11-12H2
InChIKeyZWIGAVNHYWWTLE-UHFFFAOYSA-N
XLogP1.12
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 39038
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CID 79449
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CID 14440266
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CID 9944212
CID 9944212
CID 135693098
CID 135693098
CID 18000006
CID 18000006
CID 18730529
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CID 18760386
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CID 23462527
CID 23462527
CID 23462536
CID 23462536

Frequently Asked Questions

What is the IUPAC name of 2,8-diaminonaphthalene-1,3,6-triol?
The IUPAC name of 2,8-diaminonaphthalene-1,3,6-triol (CID 123794255) is 2,8-diaminonaphthalene-1,3,6-triol.
What is the SMILES notation for 2,8-diaminonaphthalene-1,3,6-triol?
The canonical SMILES for 2,8-diaminonaphthalene-1,3,6-triol is Nc1c(O)cc2cc(O)cc(N)c2c1O.
What is the InChIKey of 2,8-diaminonaphthalene-1,3,6-triol?
The InChIKey is ZWIGAVNHYWWTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c11-6-3-5(13)1-4-2-7(14)9(12)10(15)8(4)6/h1-3,13-15H,11-12H2.
What are the key properties of 2,8-diaminonaphthalene-1,3,6-triol?
2,8-diaminonaphthalene-1,3,6-triol has a molecular weight of 206.20 g/mol, XLogP of 1.12, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diaminonaphthalene-1,3,6-triol is sourced from PubChem (CID 123794255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).