barium(2+);hydride;4-nitrodecan-5-one

C10H21BaNO3 — CID 173462508

IUPACbarium(2+);hydride;4-nitrodecan-5-one
SMILESCCCCCC(=O)C(CCC)[N+](=O)[O-].[Ba+2].[H-].[H-]
InChIInChI=1S/C10H19NO3.Ba.2H/c1-3-5-6-8-10(12)9(7-4-2)11(13)14;;;/h9H,3-8H2,1-2H3;;;/q;+2;2*-1
InChIKeySGOGCPOVUSEBMJ-UHFFFAOYSA-N
MW340.61 g/mol
LogP2.43
Rot. Bonds8

About barium(2+);hydride;4-nitrodecan-5-one

barium(2+);hydride;4-nitrodecan-5-one (PubChem CID 173462508) has the molecular formula C10H21BaNO3 and a molecular weight of 340.61 g/mol. Its IUPAC name is barium(2+);hydride;4-nitrodecan-5-one.

Molecular Properties

Compound Namebarium(2+);hydride;4-nitrodecan-5-one
PubChem CID173462508
Molecular FormulaC10H21BaNO3
Molecular Weight340.61 g/mol
Exact Mass341.06
IUPAC Namebarium(2+);hydride;4-nitrodecan-5-one
SMILESCCCCCC(=O)C(CCC)[N+](=O)[O-].[Ba+2].[H-].[H-]
InChIInChI=1S/C10H19NO3.Ba.2H/c1-3-5-6-8-10(12)9(7-4-2)11(13)14;;;/h9H,3-8H2,1-2H3;;;/q;+2;2*-1
InChIKeySGOGCPOVUSEBMJ-UHFFFAOYSA-N
XLogP2.43
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.61
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze barium(2+);hydride;4-nitrodecan-5-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

10-nitrooctadecan-9-one
CID 174715744
azanium 5-nitrododecan-4-one
CID 21447408
4-nitrononan-3-one
CID 13140430
6-nitro-1-phenyldodecan-5-one
CID 46848520
2-nitrodecan-3-one
CID 13130340
2-nitroheptanoic acid
CID 22237024
2-nitrohexanoic acid
CID 57436977
11-propylhenicosane-10,12-dione
CID 57313364
azanium 3-nitrohexan-2-one
CID 21488796
1-nitroheptadecan-1-one
CID 140981948
17-butyltritriacontane-16,18-dione
CID 173360243
13-pentadecylheptacosane-12,14-dione
CID 141100144

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;4-nitrodecan-5-one?
The IUPAC name of barium(2+);hydride;4-nitrodecan-5-one (CID 173462508) is barium(2+);hydride;4-nitrodecan-5-one.
What is the SMILES notation for barium(2+);hydride;4-nitrodecan-5-one?
The canonical SMILES for barium(2+);hydride;4-nitrodecan-5-one is CCCCCC(=O)C(CCC)[N+](=O)[O-].[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;4-nitrodecan-5-one?
The InChIKey is SGOGCPOVUSEBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.Ba.2H/c1-3-5-6-8-10(12)9(7-4-2)11(13)14;;;/h9H,3-8H2,1-2H3;;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;4-nitrodecan-5-one?
barium(2+);hydride;4-nitrodecan-5-one has a molecular weight of 340.61 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;4-nitrodecan-5-one is sourced from PubChem (CID 173462508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).