1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate

C10H11N2O6P3 — CID 90346651

IUPAC1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate
SMILESO=C(C[C@H](/N=P/P)C(=O)Oc1ccc([N+](=O)[O-])cc1)OP
InChIInChI=1S/C10H11N2O6P3/c13-9(18-19)5-8(11-21-20)10(14)17-7-3-1-6(2-4-7)12(15)16/h1-4,8H,5,19-20H2/t8-/m0/s1
InChIKeyULTLRLVQLZHESF-QMMMGPOBSA-N
MW348.13 g/mol
LogP2.51
Rot. Bonds6

About 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate

1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate (PubChem CID 90346651) has the molecular formula C10H11N2O6P3 and a molecular weight of 348.13 g/mol. Its IUPAC name is 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate.

Molecular Properties

Compound Name1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate
PubChem CID90346651
Molecular FormulaC10H11N2O6P3
Molecular Weight348.13 g/mol
Exact Mass347.98
IUPAC Name1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate
SMILESO=C(C[C@H](/N=P/P)C(=O)Oc1ccc([N+](=O)[O-])cc1)OP
InChIInChI=1S/C10H11N2O6P3/c13-9(18-19)5-8(11-21-20)10(14)17-7-3-1-6(2-4-7)12(15)16/h1-4,8H,5,19-20H2/t8-/m0/s1
InChIKeyULTLRLVQLZHESF-QMMMGPOBSA-N
XLogP2.51
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

imino(phosphanyl)phosphane;(4-nitrophenyl) 2-methylpropanoate
CID 161419042
CID 174317395
CID 174317395
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
CID 88551647
1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate
CID 66823130
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate?
The IUPAC name of 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate (CID 90346651) is 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate.
What is the SMILES notation for 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate?
The canonical SMILES for 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate is O=C(C[C@H](/N=P/P)C(=O)Oc1ccc([N+](=O)[O-])cc1)OP.
What is the InChIKey of 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate?
The InChIKey is ULTLRLVQLZHESF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11N2O6P3/c13-9(18-19)5-8(11-21-20)10(14)17-7-3-1-6(2-4-7)12(15)16/h1-4,8H,5,19-20H2/t8-/m0/s1.
What are the key properties of 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate?
1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate has a molecular weight of 348.13 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-nitrophenyl) 4-O-phosphanyl (2S)-2-(phosphanylphosphanylideneamino)butanedioate is sourced from PubChem (CID 90346651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).