CID 87550429

C3H5N3O9Pb — CID 87550429

IUPAC—
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].[Pb]
InChIInChI=1S/C3H5N3O9.Pb/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;/h3H,1-2H2;
InChIKeyUCAQJHJKHWNUGW-UHFFFAOYSA-N
MW434.29 g/mol
LogP-1.40
Rot. Bonds8

About CID 87550429

CID 87550429 (PubChem CID 87550429) has the molecular formula C3H5N3O9Pb and a molecular weight of 434.29 g/mol.

Molecular Properties

Compound NameCID 87550429
PubChem CID87550429
Molecular FormulaC3H5N3O9Pb
Molecular Weight434.29 g/mol
Exact Mass434.98
IUPAC Name—
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].[Pb]
InChIInChI=1S/C3H5N3O9.Pb/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;/h3H,1-2H2;
InChIKeyUCAQJHJKHWNUGW-UHFFFAOYSA-N
XLogP-1.40
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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1,2,4-Butanetriol, 1,2,4-trinitrate
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Butane-1,2,3-triyl trinitrate
CID 55196
Nitrous acid, 1,2,3-propanetriyl ester
CID 15788595
Water nitroglycerin
CID 129734959
(s)-1,2,4-Butanetriol trinitrate
CID 98466516
hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium
CID 59157469
Sodium 1,3-dinitrooxypropan-2-yl nitrate
CID 88195514
CID 88195515
CID 88195515
CID 88608789
CID 88608789
1,3-Dinitrooxypropan-2-yl nitrate;nitric acid
CID 88921613

Frequently Asked Questions

What is the IUPAC name of CID 87550429?
The IUPAC name of CID 87550429 (CID 87550429) is not available.
What is the SMILES notation for CID 87550429?
The canonical SMILES for CID 87550429 is O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].[Pb].
What is the InChIKey of CID 87550429?
The InChIKey is UCAQJHJKHWNUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O9.Pb/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;/h3H,1-2H2;.
What are the key properties of CID 87550429?
CID 87550429 has a molecular weight of 434.29 g/mol, XLogP of -1.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87550429 is sourced from PubChem (CID 87550429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).