3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol

C9H12N2O5 — CID 91885307

IUPAC3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol
SMILESNc1ccc(O)c(CCC(O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O5/c10-6-2-3-7(12)5(1-4-8(13)14)9(6)11(15)16/h2-3,8,12-14H,1,4,10H2
InChIKeyBJVRRSGKJFNSOY-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.13
Rot. Bonds4

About 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol

3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol (PubChem CID 91885307) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol.

Molecular Properties

Compound Name3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol
PubChem CID91885307
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol
SMILESNc1ccc(O)c(CCC(O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O5/c10-6-2-3-7(12)5(1-4-8(13)14)9(6)11(15)16/h2-3,8,12-14H,1,4,10H2
InChIKeyBJVRRSGKJFNSOY-UHFFFAOYSA-N
XLogP0.13
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol?
The IUPAC name of 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol (CID 91885307) is 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol.
What is the SMILES notation for 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol?
The canonical SMILES for 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol is Nc1ccc(O)c(CCC(O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol?
The InChIKey is BJVRRSGKJFNSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c10-6-2-3-7(12)5(1-4-8(13)14)9(6)11(15)16/h2-3,8,12-14H,1,4,10H2.
What are the key properties of 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol?
3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol has a molecular weight of 228.20 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol is sourced from PubChem (CID 91885307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).