(2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one

C14H15ClN2O5 — CID 102527350

IUPAC(2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one
SMILESO=C1CCCC[C@@]1([C@H](C[N+](=O)[O-])c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O5/c15-12-6-2-1-5-10(12)11(9-16(19)20)14(17(21)22)8-4-3-7-13(14)18/h1-2,5-6,11H,3-4,7-9H2/t11-,14+/m1/s1
InChIKeyNHBZTADMCCJBIS-RISCZKNCSA-N
MW326.74 g/mol
LogP2.86
Rot. Bonds5

About (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one

(2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one (PubChem CID 102527350) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one
PubChem CID102527350
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Name(2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one
SMILESO=C1CCCC[C@@]1([C@H](C[N+](=O)[O-])c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O5/c15-12-6-2-1-5-10(12)11(9-16(19)20)14(17(21)22)8-4-3-7-13(14)18/h1-2,5-6,11H,3-4,7-9H2/t11-,14+/m1/s1
InChIKeyNHBZTADMCCJBIS-RISCZKNCSA-N
XLogP2.86
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one?
The IUPAC name of (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one (CID 102527350) is (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one is O=C1CCCC[C@@]1([C@H](C[N+](=O)[O-])c1ccccc1Cl)[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one?
The InChIKey is NHBZTADMCCJBIS-RISCZKNCSA-N. The full InChI is InChI=1S/C14H15ClN2O5/c15-12-6-2-1-5-10(12)11(9-16(19)20)14(17(21)22)8-4-3-7-13(14)18/h1-2,5-6,11H,3-4,7-9H2/t11-,14+/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one?
(2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one has a molecular weight of 326.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-2-nitrocyclohexan-1-one is sourced from PubChem (CID 102527350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).