(2S)-2-nitropropan-1-ol

C3H7NO3 — CID 6995040

IUPAC(2S)-2-nitropropan-1-ol
SMILESC[C@@H](CO)[N+](=O)[O-]
InChIInChI=1S/C3H7NO3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3/t3-/m0/s1
InChIKeyPCNWBUOSTLGPMI-VKHMYHEASA-N
MW105.09 g/mol
LogP-0.36
Rot. Bonds2

About (2S)-2-nitropropan-1-ol

(2S)-2-nitropropan-1-ol (PubChem CID 6995040) has the molecular formula C3H7NO3 and a molecular weight of 105.09 g/mol. Its IUPAC name is (2S)-2-nitropropan-1-ol.

Molecular Properties

Compound Name(2S)-2-nitropropan-1-ol
PubChem CID6995040
Molecular FormulaC3H7NO3
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Name(2S)-2-nitropropan-1-ol
SMILESC[C@@H](CO)[N+](=O)[O-]
InChIInChI=1S/C3H7NO3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3/t3-/m0/s1
InChIKeyPCNWBUOSTLGPMI-VKHMYHEASA-N
XLogP-0.36
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.09
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-nitropropan-1-ol?
The IUPAC name of (2S)-2-nitropropan-1-ol (CID 6995040) is (2S)-2-nitropropan-1-ol.
What is the SMILES notation for (2S)-2-nitropropan-1-ol?
The canonical SMILES for (2S)-2-nitropropan-1-ol is C[C@@H](CO)[N+](=O)[O-].
What is the InChIKey of (2S)-2-nitropropan-1-ol?
The InChIKey is PCNWBUOSTLGPMI-VKHMYHEASA-N. The full InChI is InChI=1S/C3H7NO3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3/t3-/m0/s1.
What are the key properties of (2S)-2-nitropropan-1-ol?
(2S)-2-nitropropan-1-ol has a molecular weight of 105.09 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-nitropropan-1-ol is sourced from PubChem (CID 6995040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).