[(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate

C14H15N3O4 — CID 177447921

IUPAC[(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate
SMILES[N-]=[N+]=C(C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c15-16-13(17(19)20)14(18)21-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyZKTHDIQKKMHZAB-NWDGAFQWSA-N
MW289.29 g/mol
LogP2.16
Rot. Bonds2

About [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate

[(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate (PubChem CID 177447921) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate.

Molecular Properties

Compound Name[(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate
PubChem CID177447921
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name[(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate
SMILES[N-]=[N+]=C(C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c15-16-13(17(19)20)14(18)21-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyZKTHDIQKKMHZAB-NWDGAFQWSA-N
XLogP2.16
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate?
The IUPAC name of [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate (CID 177447921) is [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate.
What is the SMILES notation for [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate?
The canonical SMILES for [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate is [N-]=[N+]=C(C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate?
The InChIKey is ZKTHDIQKKMHZAB-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-16-13(17(19)20)14(18)21-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1.
What are the key properties of [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate?
[(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate has a molecular weight of 289.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-phenylcyclohexyl] 2-diazo-2-nitroacetate is sourced from PubChem (CID 177447921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).