2-[(1S,2S)-2-nitrocyclohexyl]naphthalene

C16H17NO2 — CID 101089937

IUPAC2-[(1S,2S)-2-nitrocyclohexyl]naphthalene
SMILESO=[N+]([O-])[C@H]1CCCC[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO2/c18-17(19)16-8-4-3-7-15(16)14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-16H,3-4,7-8H2/t15-,16-/m0/s1
InChIKeySIPHTWDZWKREGL-HOTGVXAUSA-N
MW255.32 g/mol
LogP4.14
Rot. Bonds2

About 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene

2-[(1S,2S)-2-nitrocyclohexyl]naphthalene (PubChem CID 101089937) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene.

Molecular Properties

Compound Name2-[(1S,2S)-2-nitrocyclohexyl]naphthalene
PubChem CID101089937
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[(1S,2S)-2-nitrocyclohexyl]naphthalene
SMILESO=[N+]([O-])[C@H]1CCCC[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO2/c18-17(19)16-8-4-3-7-15(16)14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-16H,3-4,7-8H2/t15-,16-/m0/s1
InChIKeySIPHTWDZWKREGL-HOTGVXAUSA-N
XLogP4.14
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene?
The IUPAC name of 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene (CID 101089937) is 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene.
What is the SMILES notation for 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene?
The canonical SMILES for 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene is O=[N+]([O-])[C@H]1CCCC[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene?
The InChIKey is SIPHTWDZWKREGL-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17NO2/c18-17(19)16-8-4-3-7-15(16)14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-16H,3-4,7-8H2/t15-,16-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene?
2-[(1S,2S)-2-nitrocyclohexyl]naphthalene has a molecular weight of 255.32 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-nitrocyclohexyl]naphthalene is sourced from PubChem (CID 101089937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).