4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine

C12H10F3N5O2 — CID 123785263

IUPAC4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine
SMILES[N-]=[N+]=N[C@H]1C=C(c2ccncc2[N+](=O)[O-])C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)8-3-7(4-9(5-8)18-19-16)10-1-2-17-6-11(10)20(21)22/h1-2,4,6,8-9H,3,5H2/t8-,9+/m1/s1
InChIKeyJLMUJVPBZVYQGM-BDAKNGLRSA-N
MW313.24 g/mol
LogP4.02
Rot. Bonds3

About 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine

4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine (PubChem CID 123785263) has the molecular formula C12H10F3N5O2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine
PubChem CID123785263
Molecular FormulaC12H10F3N5O2
Molecular Weight313.24 g/mol
Exact Mass313.08
IUPAC Name4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine
SMILES[N-]=[N+]=N[C@H]1C=C(c2ccncc2[N+](=O)[O-])C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)8-3-7(4-9(5-8)18-19-16)10-1-2-17-6-11(10)20(21)22/h1-2,4,6,8-9H,3,5H2/t8-,9+/m1/s1
InChIKeyJLMUJVPBZVYQGM-BDAKNGLRSA-N
XLogP4.02
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
CID 90006100
(1S)-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-ol
CID 124565316
hydroxy-[1-[(1R,2R,6S)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl]-2-methylpropan-2-yl]-dimethylsilane
CID 90075778
[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
CID 67130772
CID 67130804
CID 67130804
[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90281012
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
CID 86705252
4-tert-butyl-3-nitropyridine
CID 59463874
[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate
CID 59226499
[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate
CID 90236226
tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
CID 59455770

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine?
The IUPAC name of 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine (CID 123785263) is 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine.
What is the SMILES notation for 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine?
The canonical SMILES for 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine is [N-]=[N+]=N[C@H]1C=C(c2ccncc2[N+](=O)[O-])C[C@@H](C(F)(F)F)C1.
What is the InChIKey of 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine?
The InChIKey is JLMUJVPBZVYQGM-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H10F3N5O2/c13-12(14,15)8-3-7(4-9(5-8)18-19-16)10-1-2-17-6-11(10)20(21)22/h1-2,4,6,8-9H,3,5H2/t8-,9+/m1/s1.
What are the key properties of 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine?
4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine has a molecular weight of 313.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3-azido-5-(trifluoromethyl)cyclohexen-1-yl]-3-nitropyridine is sourced from PubChem (CID 123785263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).