(1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C17H23BrCl2N3O6P — CID 139410564

IUPAC(1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(CCl)C(Cl)(Br)OP(=O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H10BrCl2O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(2,3-7)5(6,8)12-13(9,10)11/h7H,1-6H2;3H2,1-2H3,(H2,9,10,11)
InChIKeyHYCLUJAWIHTSCW-UHFFFAOYSA-N
MW547.17 g/mol
LogP1.83
Rot. Bonds7

About (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

(1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 139410564) has the molecular formula C17H23BrCl2N3O6P and a molecular weight of 547.17 g/mol. Its IUPAC name is (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID139410564
Molecular FormulaC17H23BrCl2N3O6P
Molecular Weight547.17 g/mol
Exact Mass544.99
IUPAC Name(1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(CCl)C(Cl)(Br)OP(=O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H10BrCl2O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(2,3-7)5(6,8)12-13(9,10)11/h7H,1-6H2;3H2,1-2H3,(H2,9,10,11)
InChIKeyHYCLUJAWIHTSCW-UHFFFAOYSA-N
XLogP1.83
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.17
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 139410564) is (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)(CCl)C(Cl)(Br)OP(=O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HYCLUJAWIHTSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C5H10BrCl2O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(2,3-7)5(6,8)12-13(9,10)11/h7H,1-6H2;3H2,1-2H3,(H2,9,10,11).
What are the key properties of (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
(1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 547.17 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-1,3-dichloro-2,2-dimethylpropyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139410564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).