azane;3-bromopropyl dihydrogen phosphate

C3H11BrNO4P — CID 174914658

IUPACazane;3-bromopropyl dihydrogen phosphate
SMILESN.O=P(O)(O)OCCCBr
InChIInChI=1S/C3H8BrO4P.H3N/c4-2-1-3-8-9(5,6)7;/h1-3H2,(H2,5,6,7);1H3
InChIKeyIOPRWCBYNYOMJP-UHFFFAOYSA-N
MW236.00 g/mol
LogP1.04
Rot. Bonds4

About azane;3-bromopropyl dihydrogen phosphate

azane;3-bromopropyl dihydrogen phosphate (PubChem CID 174914658) has the molecular formula C3H11BrNO4P and a molecular weight of 236.00 g/mol. Its IUPAC name is azane;3-bromopropyl dihydrogen phosphate.

Molecular Properties

Compound Nameazane;3-bromopropyl dihydrogen phosphate
PubChem CID174914658
Molecular FormulaC3H11BrNO4P
Molecular Weight236.00 g/mol
Exact Mass234.96
IUPAC Nameazane;3-bromopropyl dihydrogen phosphate
SMILESN.O=P(O)(O)OCCCBr
InChIInChI=1S/C3H8BrO4P.H3N/c4-2-1-3-8-9(5,6)7;/h1-3H2,(H2,5,6,7);1H3
InChIKeyIOPRWCBYNYOMJP-UHFFFAOYSA-N
XLogP1.04
TPSA101.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.00
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze azane;3-bromopropyl dihydrogen phosphate 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

30-bromotriacontyl dihydrogen phosphate
CID 87684880
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
azane;butyl dihydrogen phosphate
CID 173333807
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
3-hydroxypropyl dihydrogen phosphate;phosphoric acid
CID 139534091
azane;octadecyl dihydrogen phosphate
CID 87905459
3-bromopropyl octyl hydrogen phosphate
CID 170336027
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318
pentatriacontyl dihydrogen phosphate
CID 164897229

Frequently Asked Questions

What is the IUPAC name of azane;3-bromopropyl dihydrogen phosphate?
The IUPAC name of azane;3-bromopropyl dihydrogen phosphate (CID 174914658) is azane;3-bromopropyl dihydrogen phosphate.
What is the SMILES notation for azane;3-bromopropyl dihydrogen phosphate?
The canonical SMILES for azane;3-bromopropyl dihydrogen phosphate is N.O=P(O)(O)OCCCBr.
What is the InChIKey of azane;3-bromopropyl dihydrogen phosphate?
The InChIKey is IOPRWCBYNYOMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8BrO4P.H3N/c4-2-1-3-8-9(5,6)7;/h1-3H2,(H2,5,6,7);1H3.
What are the key properties of azane;3-bromopropyl dihydrogen phosphate?
azane;3-bromopropyl dihydrogen phosphate has a molecular weight of 236.00 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-bromopropyl dihydrogen phosphate is sourced from PubChem (CID 174914658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).