(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol

C13H13NO3 — CID 101234159

IUPAC(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccc2ccccc2c1)[N+](=O)[O-]
InChIInChI=1S/C13H13NO3/c1-9(14(16)17)13(15)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13,15H,1H3/t9-,13-/m0/s1
InChIKeyBFVMKYQBXPESCB-ZANVPECISA-N
MW231.25 g/mol
LogP2.54
Rot. Bonds3

About (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol

(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol (PubChem CID 101234159) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
PubChem CID101234159
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccc2ccccc2c1)[N+](=O)[O-]
InChIInChI=1S/C13H13NO3/c1-9(14(16)17)13(15)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13,15H,1H3/t9-,13-/m0/s1
InChIKeyBFVMKYQBXPESCB-ZANVPECISA-N
XLogP2.54
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.54
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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Related Compounds

2-(1-nitropropan-2-yl)naphthalene
CID 67238437
3-hydroxy-2-methyl-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 12012921
2-ethoxy-3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 116712227
3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 62717256
(1R)-2,2-diethoxy-1-naphthalen-2-ylethanol
CID 102400657
ethane;2-propan-2-ylnaphthalene
CID 142226111
naphthalen-2-ylmethanediol
CID 22496827
1-hydroxy-3-methyl-1-naphthalen-2-ylbutan-2-one
CID 23568525
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
ethane;1-naphthalen-2-ylpropan-1-ol
CID 143858826
4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid
CID 82348116

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol?
The IUPAC name of (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol (CID 101234159) is (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol.
What is the SMILES notation for (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol?
The canonical SMILES for (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol is C[C@@H]([C@H](O)c1ccc2ccccc2c1)[N+](=O)[O-].
What is the InChIKey of (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol?
The InChIKey is BFVMKYQBXPESCB-ZANVPECISA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(14(16)17)13(15)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13,15H,1H3/t9-,13-/m0/s1.
What are the key properties of (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol?
(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol has a molecular weight of 231.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol is sourced from PubChem (CID 101234159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).