(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one

C10H17NO3 — CID 101374572

IUPAC(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one
SMILESCC[C@H]([C@H]1CCCCC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-2-10(11(13)14)8-5-3-4-6-9(12)7-8/h8,10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyZMZIPDCKZLIMGI-WCBMZHEXSA-N
MW199.25 g/mol
LogP2.19
Rot. Bonds3

About (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one

(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one (PubChem CID 101374572) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one
PubChem CID101374572
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one
SMILESCC[C@H]([C@H]1CCCCC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-2-10(11(13)14)8-5-3-4-6-9(12)7-8/h8,10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyZMZIPDCKZLIMGI-WCBMZHEXSA-N
XLogP2.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one (CID 101374572) is (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one is CC[C@H]([C@H]1CCCCC(=O)C1)[N+](=O)[O-].
What is the InChIKey of (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one?
The InChIKey is ZMZIPDCKZLIMGI-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-10(11(13)14)8-5-3-4-6-9(12)7-8/h8,10H,2-7H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one?
(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one has a molecular weight of 199.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one is sourced from PubChem (CID 101374572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).