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

C19H21BrN3O6P — CID 87973627

IUPAC(2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(OP(=O)(O)O)c(Br)c1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C7H8BrO4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-5-2-3-7(6(8)4-5)12-13(9,10)11/h7H,1-6H2;2-4H,1H3,(H2,9,10,11)
InChIKeyGNLTYVCLWBLBTH-UHFFFAOYSA-N
MW498.27 g/mol
LogP1.41
Rot. Bonds5

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

(2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87973627) has the molecular formula C19H21BrN3O6P and a molecular weight of 498.27 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87973627
Molecular FormulaC19H21BrN3O6P
Molecular Weight498.27 g/mol
Exact Mass497.04
IUPAC Name(2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(OP(=O)(O)O)c(Br)c1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C7H8BrO4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-5-2-3-7(6(8)4-5)12-13(9,10)11/h7H,1-6H2;2-4H,1H3,(H2,9,10,11)
InChIKeyGNLTYVCLWBLBTH-UHFFFAOYSA-N
XLogP1.41
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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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Related Compounds

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alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
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CID 59825489
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87973627) is (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is Cc1ccc(OP(=O)(O)O)c(Br)c1.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GNLTYVCLWBLBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C7H8BrO4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-5-2-3-7(6(8)4-5)12-13(9,10)11/h7H,1-6H2;2-4H,1H3,(H2,9,10,11).
What are the key properties of (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
(2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 498.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87973627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).