1-(2-nitrophenyl)propane-1,2-diol

C9H11NO4 — CID 10943439

IUPAC1-(2-nitrophenyl)propane-1,2-diol
SMILESCC(O)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO4/c1-6(11)9(12)7-4-2-3-5-8(7)10(13)14/h2-6,9,11-12H,1H3
InChIKeyDQNAOMHOXZEUOE-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.01
Rot. Bonds3

About 1-(2-nitrophenyl)propane-1,2-diol

1-(2-nitrophenyl)propane-1,2-diol (PubChem CID 10943439) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-(2-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name1-(2-nitrophenyl)propane-1,2-diol
PubChem CID10943439
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name1-(2-nitrophenyl)propane-1,2-diol
SMILESCC(O)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO4/c1-6(11)9(12)7-4-2-3-5-8(7)10(13)14/h2-6,9,11-12H,1H3
InChIKeyDQNAOMHOXZEUOE-UHFFFAOYSA-N
XLogP1.01
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)propane-1,2-diol?
The IUPAC name of 1-(2-nitrophenyl)propane-1,2-diol (CID 10943439) is 1-(2-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 1-(2-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 1-(2-nitrophenyl)propane-1,2-diol is CC(O)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)propane-1,2-diol?
The InChIKey is DQNAOMHOXZEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6(11)9(12)7-4-2-3-5-8(7)10(13)14/h2-6,9,11-12H,1H3.
What are the key properties of 1-(2-nitrophenyl)propane-1,2-diol?
1-(2-nitrophenyl)propane-1,2-diol has a molecular weight of 197.19 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 10943439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).