disodium;1-(2-nitrophenyl)ethyl phosphate

C8H8NNa2O6P — CID 15653666

IUPACdisodium;1-(2-nitrophenyl)ethyl phosphate
SMILESCC(OP(=O)([O-])[O-])c1ccccc1[N+](=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H10NO6P.2Na/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11;;/h2-6H,1H3,(H2,12,13,14);;/q;2*+1/p-2
InChIKeyBBKGGKPOEWTPIK-UHFFFAOYSA-L
MW291.11 g/mol
LogP-5.49
Rot. Bonds4

About disodium;1-(2-nitrophenyl)ethyl phosphate

disodium;1-(2-nitrophenyl)ethyl phosphate (PubChem CID 15653666) has the molecular formula C8H8NNa2O6P and a molecular weight of 291.11 g/mol. Its IUPAC name is disodium;1-(2-nitrophenyl)ethyl phosphate.

Molecular Properties

Compound Namedisodium;1-(2-nitrophenyl)ethyl phosphate
PubChem CID15653666
Molecular FormulaC8H8NNa2O6P
Molecular Weight291.11 g/mol
Exact Mass290.99
IUPAC Namedisodium;1-(2-nitrophenyl)ethyl phosphate
SMILESCC(OP(=O)([O-])[O-])c1ccccc1[N+](=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H10NO6P.2Na/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11;;/h2-6H,1H3,(H2,12,13,14);;/q;2*+1/p-2
InChIKeyBBKGGKPOEWTPIK-UHFFFAOYSA-L
XLogP-5.49
TPSA115.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 5-5.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of disodium;1-(2-nitrophenyl)ethyl phosphate?
The IUPAC name of disodium;1-(2-nitrophenyl)ethyl phosphate (CID 15653666) is disodium;1-(2-nitrophenyl)ethyl phosphate.
What is the SMILES notation for disodium;1-(2-nitrophenyl)ethyl phosphate?
The canonical SMILES for disodium;1-(2-nitrophenyl)ethyl phosphate is CC(OP(=O)([O-])[O-])c1ccccc1[N+](=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-(2-nitrophenyl)ethyl phosphate?
The InChIKey is BBKGGKPOEWTPIK-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10NO6P.2Na/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11;;/h2-6H,1H3,(H2,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;1-(2-nitrophenyl)ethyl phosphate?
disodium;1-(2-nitrophenyl)ethyl phosphate has a molecular weight of 291.11 g/mol, XLogP of -5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-(2-nitrophenyl)ethyl phosphate is sourced from PubChem (CID 15653666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).