3,4-diamino-2-nitrophenol

C6H7N3O3 — CID 11805160

IUPAC3,4-diamino-2-nitrophenol
SMILESNc1ccc(O)c([N+](=O)[O-])c1N
InChIInChI=1S/C6H7N3O3/c7-3-1-2-4(10)6(5(3)8)9(11)12/h1-2,10H,7-8H2
InChIKeyKVRIRIIDYKCVCH-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.46
Rot. Bonds1

About 3,4-diamino-2-nitrophenol

3,4-diamino-2-nitrophenol (PubChem CID 11805160) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 3,4-diamino-2-nitrophenol.

Molecular Properties

Compound Name3,4-diamino-2-nitrophenol
PubChem CID11805160
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name3,4-diamino-2-nitrophenol
SMILESNc1ccc(O)c([N+](=O)[O-])c1N
InChIInChI=1S/C6H7N3O3/c7-3-1-2-4(10)6(5(3)8)9(11)12/h1-2,10H,7-8H2
InChIKeyKVRIRIIDYKCVCH-UHFFFAOYSA-N
XLogP0.46
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-nitrophenol?
The IUPAC name of 3,4-diamino-2-nitrophenol (CID 11805160) is 3,4-diamino-2-nitrophenol.
What is the SMILES notation for 3,4-diamino-2-nitrophenol?
The canonical SMILES for 3,4-diamino-2-nitrophenol is Nc1ccc(O)c([N+](=O)[O-])c1N.
What is the InChIKey of 3,4-diamino-2-nitrophenol?
The InChIKey is KVRIRIIDYKCVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c7-3-1-2-4(10)6(5(3)8)9(11)12/h1-2,10H,7-8H2.
What are the key properties of 3,4-diamino-2-nitrophenol?
3,4-diamino-2-nitrophenol has a molecular weight of 169.14 g/mol, XLogP of 0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-nitrophenol is sourced from PubChem (CID 11805160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).