1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol

C10H14N2O5 — CID 171858441

IUPAC1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O5/c1-11-5-9(14)10(15)7-3-2-6(13)4-8(7)12(16)17/h2-4,9-11,13-15H,5H2,1H3
InChIKeyDDUMRKWTPQAWGR-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.09
Rot. Bonds5

About 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol

1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171858441) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171858441
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O5/c1-11-5-9(14)10(15)7-3-2-6(13)4-8(7)12(16)17/h2-4,9-11,13-15H,5H2,1H3
InChIKeyDDUMRKWTPQAWGR-UHFFFAOYSA-N
XLogP-0.09
TPSA115.86 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 ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol (CID 171858441) is 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is DDUMRKWTPQAWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-11-5-9(14)10(15)7-3-2-6(13)4-8(7)12(16)17/h2-4,9-11,13-15H,5H2,1H3.
What are the key properties of 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol?
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 242.23 g/mol, XLogP of -0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).