[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid

C10H15N3O12P2 — CID 22763376

IUPAC[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(OCCC(CNOP(=O)(O)O)P(=O)(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O12P2/c14-12(15)7-1-2-10(9(5-7)13(16)17)24-4-3-8(26(18,19)20)6-11-25-27(21,22)23/h1-2,5,8,11H,3-4,6H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyQIMOBIDYYBGVPA-UHFFFAOYSA-N
MW431.19 g/mol
LogP0.43
Rot. Bonds11

About [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid

[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid (PubChem CID 22763376) has the molecular formula C10H15N3O12P2 and a molecular weight of 431.19 g/mol. Its IUPAC name is [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid
PubChem CID22763376
Molecular FormulaC10H15N3O12P2
Molecular Weight431.19 g/mol
Exact Mass431.01
IUPAC Name[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(OCCC(CNOP(=O)(O)O)P(=O)(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O12P2/c14-12(15)7-1-2-10(9(5-7)13(16)17)24-4-3-8(26(18,19)20)6-11-25-27(21,22)23/h1-2,5,8,11H,3-4,6H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyQIMOBIDYYBGVPA-UHFFFAOYSA-N
XLogP0.43
TPSA231.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.19
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
CID 22763290
[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate
CID 88813506
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2-(2,4-dinitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 17359083
[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate
CID 22763386
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
CID 141424674
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
CID 90487099
N-(3,5-dichloro-4-hydroxyphenyl)-2-(2,4-dinitrophenoxy)acetamide
CID 17359401
N-tert-butyl-4-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzamide
CID 17359066
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid?
The IUPAC name of [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid (CID 22763376) is [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid.
What is the SMILES notation for [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid?
The canonical SMILES for [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid is O=[N+]([O-])c1ccc(OCCC(CNOP(=O)(O)O)P(=O)(O)O)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid?
The InChIKey is QIMOBIDYYBGVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O12P2/c14-12(15)7-1-2-10(9(5-7)13(16)17)24-4-3-8(26(18,19)20)6-11-25-27(21,22)23/h1-2,5,8,11H,3-4,6H2,(H2,18,19,20)(H2,21,22,23).
What are the key properties of [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid?
[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid has a molecular weight of 431.19 g/mol, XLogP of 0.43, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid is sourced from PubChem (CID 22763376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).