1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol

C12H21NO3 — CID 154308900

IUPAC1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol
SMILESCC(C(O)C[C@H]1C2CCC(C2)[C@H]1C)[N+](=O)[O-]
InChIInChI=1S/C12H21NO3/c1-7-9-3-4-10(5-9)11(7)6-12(14)8(2)13(15)16/h7-12,14H,3-6H2,1-2H3/t7-,8?,9?,10?,11-,12?/m1/s1
InChIKeyHLBJASIKISAJNT-FDWFSYCCSA-N
MW227.30 g/mol
LogP2.08
Rot. Bonds4

About 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol

1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol (PubChem CID 154308900) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol.

Molecular Properties

Compound Name1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol
PubChem CID154308900
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol
SMILESCC(C(O)C[C@H]1C2CCC(C2)[C@H]1C)[N+](=O)[O-]
InChIInChI=1S/C12H21NO3/c1-7-9-3-4-10(5-9)11(7)6-12(14)8(2)13(15)16/h7-12,14H,3-6H2,1-2H3/t7-,8?,9?,10?,11-,12?/m1/s1
InChIKeyHLBJASIKISAJNT-FDWFSYCCSA-N
XLogP2.08
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.08
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 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol?
The IUPAC name of 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol (CID 154308900) is 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol.
What is the SMILES notation for 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol?
The canonical SMILES for 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol is CC(C(O)C[C@H]1C2CCC(C2)[C@H]1C)[N+](=O)[O-].
What is the InChIKey of 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol?
The InChIKey is HLBJASIKISAJNT-FDWFSYCCSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7-9-3-4-10(5-9)11(7)6-12(14)8(2)13(15)16/h7-12,14H,3-6H2,1-2H3/t7-,8?,9?,10?,11-,12?/m1/s1.
What are the key properties of 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol?
1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol has a molecular weight of 227.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol is sourced from PubChem (CID 154308900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).