(2-bromoacetyl)phosphonic acid;cyclohexanamine

C8H17BrNO4P — CID 87391055

IUPAC(2-bromoacetyl)phosphonic acid;cyclohexanamine
SMILESNC1CCCCC1.O=C(CBr)P(=O)(O)O
InChIInChI=1S/C6H13N.C2H4BrO4P/c7-6-4-2-1-3-5-6;3-1-2(4)8(5,6)7/h6H,1-5,7H2;1H2,(H2,5,6,7)
InChIKeyBSWZATPMCHMPAI-UHFFFAOYSA-N
MW302.11 g/mol
LogP1.36
Rot. Bonds2

About (2-bromoacetyl)phosphonic acid;cyclohexanamine

(2-bromoacetyl)phosphonic acid;cyclohexanamine (PubChem CID 87391055) has the molecular formula C8H17BrNO4P and a molecular weight of 302.11 g/mol. Its IUPAC name is (2-bromoacetyl)phosphonic acid;cyclohexanamine.

Molecular Properties

Compound Name(2-bromoacetyl)phosphonic acid;cyclohexanamine
PubChem CID87391055
Molecular FormulaC8H17BrNO4P
Molecular Weight302.11 g/mol
Exact Mass301.01
IUPAC Name(2-bromoacetyl)phosphonic acid;cyclohexanamine
SMILESNC1CCCCC1.O=C(CBr)P(=O)(O)O
InChIInChI=1S/C6H13N.C2H4BrO4P/c7-6-4-2-1-3-5-6;3-1-2(4)8(5,6)7/h6H,1-5,7H2;1H2,(H2,5,6,7)
InChIKeyBSWZATPMCHMPAI-UHFFFAOYSA-N
XLogP1.36
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(cycloheptanamine);platinum(2+);dichloride
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cyclopentanamine;platinum(2+)
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cyclohexanamine;2,3-dihydroxypropyl dihydrogen phosphate
CID 71317128
2-cyanoethyl dihydrogen phosphate;cyclohexanamine
CID 170844693
bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate
CID 78069846
cyclohexanamine;hexanediamide;methane
CID 175540568
azane;cycloheptanamine
CID 135353953
cycloheptanamine;ethanol
CID 158239152
cyclohexanamine;ethanol
CID 159108869
cyclohexanamine;morpholine;phosphoric acid
CID 174919077
cyclohexanamine;thiohydroxylamine
CID 143520299
carbanide;cyclododecanamine;titanium(2+)
CID 174995468

Frequently Asked Questions

What is the IUPAC name of (2-bromoacetyl)phosphonic acid;cyclohexanamine?
The IUPAC name of (2-bromoacetyl)phosphonic acid;cyclohexanamine (CID 87391055) is (2-bromoacetyl)phosphonic acid;cyclohexanamine.
What is the SMILES notation for (2-bromoacetyl)phosphonic acid;cyclohexanamine?
The canonical SMILES for (2-bromoacetyl)phosphonic acid;cyclohexanamine is NC1CCCCC1.O=C(CBr)P(=O)(O)O.
What is the InChIKey of (2-bromoacetyl)phosphonic acid;cyclohexanamine?
The InChIKey is BSWZATPMCHMPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C2H4BrO4P/c7-6-4-2-1-3-5-6;3-1-2(4)8(5,6)7/h6H,1-5,7H2;1H2,(H2,5,6,7).
What are the key properties of (2-bromoacetyl)phosphonic acid;cyclohexanamine?
(2-bromoacetyl)phosphonic acid;cyclohexanamine has a molecular weight of 302.11 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromoacetyl)phosphonic acid;cyclohexanamine is sourced from PubChem (CID 87391055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).