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

C12H21NO3 — CID 67882697

IUPAC1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol
SMILESCC(C(O)C[C@@H]1CC2CC[C@@]1(C)C2)[N+](=O)[O-]
InChIInChI=1S/C12H21NO3/c1-8(13(15)16)11(14)6-10-5-9-3-4-12(10,2)7-9/h8-11,14H,3-7H2,1-2H3/t8?,9?,10-,11?,12-/m0/s1
InChIKeyVWSBUXDTLHSMQM-FYXXOBDESA-N
MW227.30 g/mol
LogP2.23
Rot. Bonds4

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

1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol (PubChem CID 67882697) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol.

Molecular Properties

Compound Name1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol
PubChem CID67882697
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol
SMILESCC(C(O)C[C@@H]1CC2CC[C@@]1(C)C2)[N+](=O)[O-]
InChIInChI=1S/C12H21NO3/c1-8(13(15)16)11(14)6-10-5-9-3-4-12(10,2)7-9/h8-11,14H,3-7H2,1-2H3/t8?,9?,10-,11?,12-/m0/s1
InChIKeyVWSBUXDTLHSMQM-FYXXOBDESA-N
XLogP2.23
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 ≤ 52.23
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

1-[(2S,3R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol
CID 154308900
(1R)-7,7-dimethyl-1-(nitromethyl)bicyclo[2.2.1]heptan-2-ol
CID 164125383

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol?
The IUPAC name of 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol (CID 67882697) is 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol.
What is the SMILES notation for 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol?
The canonical SMILES for 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol is CC(C(O)C[C@@H]1CC2CC[C@@]1(C)C2)[N+](=O)[O-].
What is the InChIKey of 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol?
The InChIKey is VWSBUXDTLHSMQM-FYXXOBDESA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(13(15)16)11(14)6-10-5-9-3-4-12(10,2)7-9/h8-11,14H,3-7H2,1-2H3/t8?,9?,10-,11?,12-/m0/s1.
What are the key properties of 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol?
1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol has a molecular weight of 227.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-methyl-2-bicyclo[2.2.1]heptanyl]-3-nitrobutan-2-ol is sourced from PubChem (CID 67882697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).