(4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one

C12H19NO3 — CID 101440483

IUPAC(4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one
SMILESCC(=O)C[C@@H](C)[C@H](C1=CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C12H19NO3/c1-9(8-10(2)14)12(13(15)16)11-6-4-3-5-7-11/h6,9,12H,3-5,7-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyCZGARMNSSKNDBR-BXKDBHETSA-N
MW225.29 g/mol
LogP2.75
Rot. Bonds5

About (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one

(4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one (PubChem CID 101440483) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one
PubChem CID101440483
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one
SMILESCC(=O)C[C@@H](C)[C@H](C1=CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C12H19NO3/c1-9(8-10(2)14)12(13(15)16)11-6-4-3-5-7-11/h6,9,12H,3-5,7-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyCZGARMNSSKNDBR-BXKDBHETSA-N
XLogP2.75
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one 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

[2-(cyclohexen-1-yl)-2-nitroethyl] acetate
CID 11074730
3-(cycloocten-1-yl)butanoic acid
CID 154246117
1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene
CID 10401179
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
CID 165457413
1-(cyclohexen-1-yl)-1-(dimethylamino)propan-2-one
CID 69048522
1-[(2R)-butan-2-yl]cyclohexene
CID 13107632
1-(cyclohexen-1-yl)ethane-1,2-diol
CID 10964616
diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
CID 11129313
1-(cyclohexen-1-yl)ethyl methyl carbonate
CID 102371125
3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 154411669

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one?
The IUPAC name of (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one (CID 101440483) is (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one.
What is the SMILES notation for (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one?
The canonical SMILES for (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one is CC(=O)C[C@@H](C)[C@H](C1=CCCCC1)[N+](=O)[O-].
What is the InChIKey of (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one?
The InChIKey is CZGARMNSSKNDBR-BXKDBHETSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(8-10(2)14)12(13(15)16)11-6-4-3-5-7-11/h6,9,12H,3-5,7-8H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one?
(4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one has a molecular weight of 225.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(cyclohexen-1-yl)-4-methyl-5-nitropentan-2-one is sourced from PubChem (CID 101440483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).