2-nitro-1-phenylpropane-1,1-diol

C9H11NO4 — CID 67839406

IUPAC2-nitro-1-phenylpropane-1,1-diol
SMILESCC([N+](=O)[O-])C(O)(O)c1ccccc1
InChIInChI=1S/C9H11NO4/c1-7(10(13)14)9(11,12)8-5-3-2-4-6-8/h2-7,11-12H,1H3
InChIKeyIUMFEJKVIQWHCQ-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.49
Rot. Bonds3

About 2-nitro-1-phenylpropane-1,1-diol

2-nitro-1-phenylpropane-1,1-diol (PubChem CID 67839406) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-nitro-1-phenylpropane-1,1-diol.

Molecular Properties

Compound Name2-nitro-1-phenylpropane-1,1-diol
PubChem CID67839406
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-nitro-1-phenylpropane-1,1-diol
SMILESCC([N+](=O)[O-])C(O)(O)c1ccccc1
InChIInChI=1S/C9H11NO4/c1-7(10(13)14)9(11,12)8-5-3-2-4-6-8/h2-7,11-12H,1H3
InChIKeyIUMFEJKVIQWHCQ-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
1-chloro-2-nitro-1-phenylethanol
CID 174781178
3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile
CID 11208204
2-hydroxy-1-nitro-2-phenylpentan-1-one
CID 140977934
2-[dihydroxy(phenyl)methyl]propanedioic acid
CID 67817052
3-hydroxy-2-methyl-3-phenylbutanal
CID 140584728
(1-nitro-2,2,2-triphenylethyl)benzene
CID 134984287
propanoate;trimethyl(trityl)phosphanium
CID 18355979
1-phenyl-2-(trifluoromethoxy)propane-1,1-diol
CID 141388332
1-(3,5-dimethyl-4-nitrophenyl)-2,2,2-trifluoro-1-phenylethanol
CID 67170839
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-phenylpropane-1,1-diol?
The IUPAC name of 2-nitro-1-phenylpropane-1,1-diol (CID 67839406) is 2-nitro-1-phenylpropane-1,1-diol.
What is the SMILES notation for 2-nitro-1-phenylpropane-1,1-diol?
The canonical SMILES for 2-nitro-1-phenylpropane-1,1-diol is CC([N+](=O)[O-])C(O)(O)c1ccccc1.
What is the InChIKey of 2-nitro-1-phenylpropane-1,1-diol?
The InChIKey is IUMFEJKVIQWHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-7(10(13)14)9(11,12)8-5-3-2-4-6-8/h2-7,11-12H,1H3.
What are the key properties of 2-nitro-1-phenylpropane-1,1-diol?
2-nitro-1-phenylpropane-1,1-diol has a molecular weight of 197.19 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-phenylpropane-1,1-diol is sourced from PubChem (CID 67839406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).