[(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate
CID 11028311
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
CID 130428279
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750
trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
CID 11179951

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).