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

C21H24N3O6P — CID 87930976

IUPAC(2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESC=CCc1ccccc1OP(=O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C9H11O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-5-8-6-3-4-7-9(8)13-14(10,11)12/h7H,1-6H2;2-4,6-7H,1,5H2,(H2,10,11,12)
InChIKeyDQNHLAMKBZPXII-UHFFFAOYSA-N
MW445.41 g/mol
LogP1.07
Rot. Bonds7

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

(2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87930976) has the molecular formula C21H24N3O6P and a molecular weight of 445.41 g/mol. Its IUPAC name is (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87930976
Molecular FormulaC21H24N3O6P
Molecular Weight445.41 g/mol
Exact Mass445.14
IUPAC Name(2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESC=CCc1ccccc1OP(=O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C9H11O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-5-8-6-3-4-7-9(8)13-14(10,11)12/h7H,1-6H2;2-4,6-7H,1,5H2,(H2,10,11,12)
InChIKeyDQNHLAMKBZPXII-UHFFFAOYSA-N
XLogP1.07
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 51.07
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

bis(2-prop-2-enylphenyl) hydrogen phosphate
CID 68656699
ethenyl-(2-prop-2-enylphenoxy)phosphinic acid
CID 87155476
1-[methyl-(2-prop-2-enylphenoxy)phosphoryl]oxy-2-prop-2-enylbenzene
CID 87155986
3-(2-prop-2-enylphenoxy)prop-2-enyl dihydrogen phosphate
CID 70271994
hydroxy-(2-prop-2-enylphenoxy)-prop-2-enylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 88814487
[2-(hydroxymethyl)phenoxy]-prop-2-enylphosphinic acid
CID 87520334
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
propane-1,2,3-triol;1-prop-2-enyl-2-(2-prop-2-enylphenoxy)benzene
CID 70576307
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
(2-prop-2-enylphenyl) 2-oxoacetate
CID 87234163
ethoxyethane;1-prop-2-enyl-2-(2-prop-2-enylphenoxy)benzene
CID 154957356
molecular nitrogen;1-phenoxy-2-prop-2-enylbenzene
CID 70452460

Frequently Asked Questions

What is the IUPAC name of (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87930976) is (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is C=CCc1ccccc1OP(=O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DQNHLAMKBZPXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C9H11O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-5-8-6-3-4-7-9(8)13-14(10,11)12/h7H,1-6H2;2-4,6-7H,1,5H2,(H2,10,11,12).
What are the key properties of (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
(2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 445.41 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87930976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).