bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine

C11H16BiN3O9 — CID 159511743

IUPACbismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine
SMILESCCC(=C(N)NC)[N+](=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]
InChIInChI=1S/C6H8O7.C5H11N3O2.Bi/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-4(8(9)10)5(6)7-2;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,3,6H2,1-2H3;/q;;+3/p-3
InChIKeyMAROFABTHUXYCY-UHFFFAOYSA-K
MW543.24 g/mol
LogP-5.61
Rot. Bonds8

About bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine

bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine (PubChem CID 159511743) has the molecular formula C11H16BiN3O9 and a molecular weight of 543.24 g/mol. Its IUPAC name is bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine.

Molecular Properties

Compound Namebismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine
PubChem CID159511743
Molecular FormulaC11H16BiN3O9
Molecular Weight543.24 g/mol
Exact Mass543.07
IUPAC Namebismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine
SMILESCCC(=C(N)NC)[N+](=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]
InChIInChI=1S/C6H8O7.C5H11N3O2.Bi/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-4(8(9)10)5(6)7-2;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,3,6H2,1-2H3;/q;;+3/p-3
InChIKeyMAROFABTHUXYCY-UHFFFAOYSA-K
XLogP-5.61
TPSA221.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.24
LogP ≤ 5-5.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine 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-hydroxypropane-1,2,3-tricarboxylate nitrate
CID 23069429
bismuth;potassium;2-hydroxypropane-1,2,3-tricarboxylate
CID 19784307
bismuth;2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 175376328
trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 175506408
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
bismuth;tripotassium;bis(2-hydroxypropane-1,2,3-tricarboxylate);molecular hydrogen
CID 170844588
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596

Frequently Asked Questions

What is the IUPAC name of bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine?
The IUPAC name of bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine (CID 159511743) is bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine.
What is the SMILES notation for bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine?
The canonical SMILES for bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine is CCC(=C(N)NC)[N+](=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3].
What is the InChIKey of bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine?
The InChIKey is MAROFABTHUXYCY-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.C5H11N3O2.Bi/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3-4(8(9)10)5(6)7-2;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,3,6H2,1-2H3;/q;;+3/p-3.
What are the key properties of bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine?
bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine has a molecular weight of 543.24 g/mol, XLogP of -5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth;2-hydroxypropane-1,2,3-tricarboxylate;1-N'-methyl-2-nitrobut-1-ene-1,1-diamine is sourced from PubChem (CID 159511743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).