(2-nitro-2-phenylethyl)-phenylphosphinate

C14H13NO4P- — CID 87308790

IUPAC(2-nitro-2-phenylethyl)-phenylphosphinate
SMILESO=[N+]([O-])C(CP(=O)([O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C14H14NO4P/c16-15(17)14(12-7-3-1-4-8-12)11-20(18,19)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,19)/p-1
InChIKeyCYTZRWYLDRPFQG-UHFFFAOYSA-M
MW290.24 g/mol
LogP1.97
Rot. Bonds5

About (2-nitro-2-phenylethyl)-phenylphosphinate

(2-nitro-2-phenylethyl)-phenylphosphinate (PubChem CID 87308790) has the molecular formula C14H13NO4P- and a molecular weight of 290.24 g/mol. Its IUPAC name is (2-nitro-2-phenylethyl)-phenylphosphinate.

Molecular Properties

Compound Name(2-nitro-2-phenylethyl)-phenylphosphinate
PubChem CID87308790
Molecular FormulaC14H13NO4P-
Molecular Weight290.24 g/mol
Exact Mass290.06
IUPAC Name(2-nitro-2-phenylethyl)-phenylphosphinate
SMILESO=[N+]([O-])C(CP(=O)([O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C14H14NO4P/c16-15(17)14(12-7-3-1-4-8-12)11-20(18,19)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,19)/p-1
InChIKeyCYTZRWYLDRPFQG-UHFFFAOYSA-M
XLogP1.97
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-nitro-2-phenylethyl)carbamic acid
CID 87278489
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
(2-nitro-1-phenylethyl)benzene
CID 11521460
nitro(phenyl)methanamine
CID 174706034
benzene;nitro(phenyl)methanol
CID 174698323
bis[(R)-hydroxy(phenyl)methyl]phosphinate
CID 51394422
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
[hydroperoxy(nitro)methyl]benzene
CID 22662120
[2-(3-aminophenyl)-2-nitroethyl]-phenylmethoxyphosphinic acid
CID 87559336
4-[nitro(phenyl)methyl]pyridine
CID 20978505
butyl(phenyl)phosphinate
CID 51386598
[[hydroxy(phenyl)methyl]-phenylphosphoryl]-phenylmethanol
CID 3784616

Frequently Asked Questions

What is the IUPAC name of (2-nitro-2-phenylethyl)-phenylphosphinate?
The IUPAC name of (2-nitro-2-phenylethyl)-phenylphosphinate (CID 87308790) is (2-nitro-2-phenylethyl)-phenylphosphinate.
What is the SMILES notation for (2-nitro-2-phenylethyl)-phenylphosphinate?
The canonical SMILES for (2-nitro-2-phenylethyl)-phenylphosphinate is O=[N+]([O-])C(CP(=O)([O-])c1ccccc1)c1ccccc1.
What is the InChIKey of (2-nitro-2-phenylethyl)-phenylphosphinate?
The InChIKey is CYTZRWYLDRPFQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO4P/c16-15(17)14(12-7-3-1-4-8-12)11-20(18,19)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,19)/p-1.
What are the key properties of (2-nitro-2-phenylethyl)-phenylphosphinate?
(2-nitro-2-phenylethyl)-phenylphosphinate has a molecular weight of 290.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-2-phenylethyl)-phenylphosphinate is sourced from PubChem (CID 87308790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).