1-(2-nitrophenyl)propane-1,2,3-triol

C9H11NO5 — CID 68901921

IUPAC1-(2-nitrophenyl)propane-1,2,3-triol
SMILESO=[N+]([O-])c1ccccc1C(O)C(O)CO
InChIInChI=1S/C9H11NO5/c11-5-8(12)9(13)6-3-1-2-4-7(6)10(14)15/h1-4,8-9,11-13H,5H2
InChIKeyVFRKIAFCJPRSIW-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.02
Rot. Bonds4

About 1-(2-nitrophenyl)propane-1,2,3-triol

1-(2-nitrophenyl)propane-1,2,3-triol (PubChem CID 68901921) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-(2-nitrophenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(2-nitrophenyl)propane-1,2,3-triol
PubChem CID68901921
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name1-(2-nitrophenyl)propane-1,2,3-triol
SMILESO=[N+]([O-])c1ccccc1C(O)C(O)CO
InChIInChI=1S/C9H11NO5/c11-5-8(12)9(13)6-3-1-2-4-7(6)10(14)15/h1-4,8-9,11-13H,5H2
InChIKeyVFRKIAFCJPRSIW-UHFFFAOYSA-N
XLogP-0.02
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
1-(7-nitro-2H-indazol-3-yl)propane-1,2,3-triol
CID 170818682
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
CID 50901136
(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol
CID 102050815
3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
CID 171862483
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)propane-1,2,3-triol?
The IUPAC name of 1-(2-nitrophenyl)propane-1,2,3-triol (CID 68901921) is 1-(2-nitrophenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(2-nitrophenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(2-nitrophenyl)propane-1,2,3-triol is O=[N+]([O-])c1ccccc1C(O)C(O)CO.
What is the InChIKey of 1-(2-nitrophenyl)propane-1,2,3-triol?
The InChIKey is VFRKIAFCJPRSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-3-1-2-4-7(6)10(14)15/h1-4,8-9,11-13H,5H2.
What are the key properties of 1-(2-nitrophenyl)propane-1,2,3-triol?
1-(2-nitrophenyl)propane-1,2,3-triol has a molecular weight of 213.19 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)propane-1,2,3-triol is sourced from PubChem (CID 68901921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).