1-(2-amino-5-nitrophenyl)butane-1,2,4-triol

C10H14N2O5 — CID 171872682

IUPAC1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
SMILESNc1ccc([N+](=O)[O-])cc1C(O)C(O)CCO
InChIInChI=1S/C10H14N2O5/c11-8-2-1-6(12(16)17)5-7(8)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4,11H2
InChIKeyJOGRDEQBKVMQJS-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.05
Rot. Bonds5

About 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol

1-(2-amino-5-nitrophenyl)butane-1,2,4-triol (PubChem CID 171872682) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
PubChem CID171872682
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
SMILESNc1ccc([N+](=O)[O-])cc1C(O)C(O)CCO
InChIInChI=1S/C10H14N2O5/c11-8-2-1-6(12(16)17)5-7(8)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4,11H2
InChIKeyJOGRDEQBKVMQJS-UHFFFAOYSA-N
XLogP-0.05
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
1-(2-amino-5-nitrophenyl)ethane-1,2-diol
CID 11321550
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol
CID 171872717
1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol
CID 171872681
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol?
The IUPAC name of 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol (CID 171872682) is 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol is Nc1ccc([N+](=O)[O-])cc1C(O)C(O)CCO.
What is the InChIKey of 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol?
The InChIKey is JOGRDEQBKVMQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c11-8-2-1-6(12(16)17)5-7(8)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4,11H2.
What are the key properties of 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol?
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol has a molecular weight of 242.23 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-nitrophenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).