(2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate

C8H10N3O8P — CID 87143794

IUPAC(2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate
SMILESNCC(OP(=O)(O)Oc1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H10N3O8P/c9-6-8(10(12)13,11(14)15)19-20(16,17)18-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,16,17)
InChIKeyBWCSYGNKUCCRFJ-UHFFFAOYSA-N
MW307.15 g/mol
LogP0.35
Rot. Bonds7

About (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate

(2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate (PubChem CID 87143794) has the molecular formula C8H10N3O8P and a molecular weight of 307.15 g/mol. Its IUPAC name is (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate.

Molecular Properties

Compound Name(2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate
PubChem CID87143794
Molecular FormulaC8H10N3O8P
Molecular Weight307.15 g/mol
Exact Mass307.02
IUPAC Name(2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate
SMILESNCC(OP(=O)(O)Oc1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H10N3O8P/c9-6-8(10(12)13,11(14)15)19-20(16,17)18-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,16,17)
InChIKeyBWCSYGNKUCCRFJ-UHFFFAOYSA-N
XLogP0.35
TPSA168.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

nitro phenyl hydrogen phosphate;dihydrochloride
CID 67892340
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate
CID 20505103
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
phenoxy phenyl hydrogen phosphate
CID 172853202
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
hydroxy phenyl hydrogen phosphate
CID 19103302
[3-amino-1-hydroxy-1-[hydroxy(phenoxy)phosphoryl]propyl]-phenoxyphosphinic acid
CID 16754559
chloroform;diphenyl hydrogen phosphate
CID 174899919
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate?
The IUPAC name of (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate (CID 87143794) is (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate.
What is the SMILES notation for (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate?
The canonical SMILES for (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate is NCC(OP(=O)(O)Oc1ccccc1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate?
The InChIKey is BWCSYGNKUCCRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3O8P/c9-6-8(10(12)13,11(14)15)19-20(16,17)18-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,16,17).
What are the key properties of (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate?
(2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate has a molecular weight of 307.15 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,1-dinitroethyl) phenyl hydrogen phosphate is sourced from PubChem (CID 87143794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).