3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol

C9H11NO4 — CID 131629270

IUPAC3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
SMILESC[C@@H]([C@@H](O)c1cccc(O)c1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO4/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,1H3/t6-,9+/m0/s1
InChIKeyYKJVNSQPZQAZHC-IMTBSYHQSA-N
MW197.19 g/mol
LogP1.09
Rot. Bonds3

About 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol

3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol (PubChem CID 131629270) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol.

Molecular Properties

Compound Name3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
PubChem CID131629270
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
SMILESC[C@@H]([C@@H](O)c1cccc(O)c1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO4/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,1H3/t6-,9+/m0/s1
InChIKeyYKJVNSQPZQAZHC-IMTBSYHQSA-N
XLogP1.09
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 ≤ 51.09
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

(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
CID 101234159
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
2-fluoro-5-(1-hydroxy-2-nitropropyl)phenol
CID 59470562
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970
N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide
CID 175678972
(3S)-3-(3-hydroxyphenyl)-2,4-dimethylpentanoic acid
CID 67429644
3-(2-nitropropyl)phenol
CID 55250663
3-(1-hydroxyethyl)phenol;methanesulfonic acid
CID 174877430
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
3-[1-[(2-nitrophenyl)methylamino]ethyl]phenol
CID 43748437

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol?
The IUPAC name of 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol (CID 131629270) is 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol.
What is the SMILES notation for 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol?
The canonical SMILES for 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol is C[C@@H]([C@@H](O)c1cccc(O)c1)[N+](=O)[O-].
What is the InChIKey of 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol?
The InChIKey is YKJVNSQPZQAZHC-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,1H3/t6-,9+/m0/s1.
What are the key properties of 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol?
3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol has a molecular weight of 197.19 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol is sourced from PubChem (CID 131629270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).