CID 159942623

C9H16BrN2Na2O3 — CID 159942623

IUPAC—
SMILESC#CCBr.C#CCNC.CN.O=CO[O-].[Na+].[Na]
InChIInChI=1S/C4H7N.C3H3Br.CH5N.CH2O3.2Na/c1-3-4-5-2;1-2-3-4;1-2;2-1-4-3;;/h1,5H,4H2,2H3;1H,3H2;2H2,1H3;1,3H;;/q;;;;;+1/p-1
InChIKeyJBAICIKHXXTKPH-UHFFFAOYSA-M
MW326.12 g/mol
LogP-4.51
Rot. Bonds2

About CID 159942623

CID 159942623 (PubChem CID 159942623) has the molecular formula C9H16BrN2Na2O3 and a molecular weight of 326.12 g/mol.

Molecular Properties

Compound NameCID 159942623
PubChem CID159942623
Molecular FormulaC9H16BrN2Na2O3
Molecular Weight326.12 g/mol
Exact Mass325.01
IUPAC Name—
SMILESC#CCBr.C#CCNC.CN.O=CO[O-].[Na+].[Na]
InChIInChI=1S/C4H7N.C3H3Br.CH5N.CH2O3.2Na/c1-3-4-5-2;1-2-3-4;1-2;2-1-4-3;;/h1,5H,4H2,2H3;1H,3H2;2H2,1H3;1,3H;;/q;;;;;+1/p-1
InChIKeyJBAICIKHXXTKPH-UHFFFAOYSA-M
XLogP-4.51
TPSA87.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 5-4.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dipotassium;3-bromoprop-1-yne;N,N-diethylprop-2-yn-1-amine;N-ethylethanamine;hydride;oxido formate
CID 159440270
dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide
CID 159749469
N-(2-bromoethyl)prop-2-yn-1-amine
CID 134828294
3-bromoprop-1-ene;3-bromoprop-1-yne
CID 18624532
CID 153412354
CID 153412354
ethane;formyl formate;methane;prop-1-yne
CID 161437315
N-(2-methoxyethoxy)-2-(prop-2-ynylamino)acetamide
CID 82723059
[3-ethynyl-2-[2-(methylamino)ethyl]cyclobutyl] formate
CID 143893391
3-bromoprop-1-yne;1,4-xylene
CID 175263887
4-(bromomethyl)-N-prop-2-ynylbenzenesulfonamide
CID 65480400
dipotassium;hydride;2-iodoacetonitrile;methane;oxido formate;propanenitrile
CID 158157610
N-methyl-4-(prop-2-ynylamino)butanamide
CID 63892463

Frequently Asked Questions

What is the IUPAC name of CID 159942623?
The IUPAC name of CID 159942623 (CID 159942623) is not available.
What is the SMILES notation for CID 159942623?
The canonical SMILES for CID 159942623 is C#CCBr.C#CCNC.CN.O=CO[O-].[Na+].[Na].
What is the InChIKey of CID 159942623?
The InChIKey is JBAICIKHXXTKPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7N.C3H3Br.CH5N.CH2O3.2Na/c1-3-4-5-2;1-2-3-4;1-2;2-1-4-3;;/h1,5H,4H2,2H3;1H,3H2;2H2,1H3;1,3H;;/q;;;;;+1/p-1.
What are the key properties of CID 159942623?
CID 159942623 has a molecular weight of 326.12 g/mol, XLogP of -4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159942623 is sourced from PubChem (CID 159942623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).