[1-(dibromoamino)-3-phosphonopropyl]phosphonic acid

C3H9Br2NO6P2 — CID 91376050

IUPAC[1-(dibromoamino)-3-phosphonopropyl]phosphonic acid
SMILESO=P(O)(O)CCC(N(Br)Br)P(=O)(O)O
InChIInChI=1S/C3H9Br2NO6P2/c4-6(5)3(14(10,11)12)1-2-13(7,8)9/h3H,1-2H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyUEMPSMJDZKBTSZ-UHFFFAOYSA-N
MW376.86 g/mol
LogP0.98
Rot. Bonds5

About [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid

[1-(dibromoamino)-3-phosphonopropyl]phosphonic acid (PubChem CID 91376050) has the molecular formula C3H9Br2NO6P2 and a molecular weight of 376.86 g/mol. Its IUPAC name is [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-(dibromoamino)-3-phosphonopropyl]phosphonic acid
PubChem CID91376050
Molecular FormulaC3H9Br2NO6P2
Molecular Weight376.86 g/mol
Exact Mass374.83
IUPAC Name[1-(dibromoamino)-3-phosphonopropyl]phosphonic acid
SMILESO=P(O)(O)CCC(N(Br)Br)P(=O)(O)O
InChIInChI=1S/C3H9Br2NO6P2/c4-6(5)3(14(10,11)12)1-2-13(7,8)9/h3H,1-2H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyUEMPSMJDZKBTSZ-UHFFFAOYSA-N
XLogP0.98
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(dibromoamino)-4-phosphonobutanoic acid
CID 87518360
3,3-dichloropropylphosphonic acid
CID 91996618
(3-amino-3-hydroxypropyl)phosphonic acid
CID 57001099
2-hydroxy-4-phosphonobutanoic acid;methanol
CID 175009801
[(3S)-3-amino-4-hydroxybutyl]phosphonic acid
CID 89155767
(3-hydroxy-4-oxobutyl)phosphonic acid
CID 3016813
3-phosphonopropanoic acid;zirconium
CID 88720720
[(3R)-3,4-diamino-4-oxobutyl]phosphonic acid
CID 174557406
(3-amino-4-sulfanylbutyl)phosphonic acid
CID 10352382
2-amino-4-phosphonobutanoate
CID 22605174
5-phosphonopentylphosphonic acid
CID 2773804
33-phosphonotritriacontanoic acid
CID 87686825

Frequently Asked Questions

What is the IUPAC name of [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid (CID 91376050) is [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid is O=P(O)(O)CCC(N(Br)Br)P(=O)(O)O.
What is the InChIKey of [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid?
The InChIKey is UEMPSMJDZKBTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9Br2NO6P2/c4-6(5)3(14(10,11)12)1-2-13(7,8)9/h3H,1-2H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid?
[1-(dibromoamino)-3-phosphonopropyl]phosphonic acid has a molecular weight of 376.86 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dibromoamino)-3-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 91376050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).