[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate

C13H14N2O4 — CID 90236226

IUPAC[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CC=C(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14N2O4/c1-9(16)19-11-4-2-10(3-5-11)12-6-7-14-8-13(12)15(17)18/h2,6-8,11H,3-5H2,1H3
InChIKeyWMTKGLVHMFXINI-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.49
Rot. Bonds3

About [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate

[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate (PubChem CID 90236226) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate
PubChem CID90236226
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CC=C(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14N2O4/c1-9(16)19-11-4-2-10(3-5-11)12-6-7-14-8-13(12)15(17)18/h2,6-8,11H,3-5H2,1H3
InChIKeyWMTKGLVHMFXINI-UHFFFAOYSA-N
XLogP2.49
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate
CID 59226499
(1S)-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-ol
CID 124565316
tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
CID 59455770
[5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
CID 66652626
[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 77158723
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
CID 67130772
4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
CID 90006100
[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
CID 66652442
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
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
3-nitro-4-piperidin-4-yloxypyridine;hydrochloride
CID 68908820

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate (CID 90236226) is [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate is CC(=O)OC1CC=C(c2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate?
The InChIKey is WMTKGLVHMFXINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9(16)19-11-4-2-10(3-5-11)12-6-7-14-8-13(12)15(17)18/h2,6-8,11H,3-5H2,1H3.
What are the key properties of [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate?
[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate has a molecular weight of 262.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 90236226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).