1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate

C14H10NO6P — CID 174914751

IUPAC1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
SMILESO=C(OP)c1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10NO6P/c16-13(11-3-1-2-4-12(11)14(17)21-22)20-10-7-5-9(6-8-10)15(18)19/h1-8H,22H2
InChIKeyMTSDLCXDLJMHSP-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.76
Rot. Bonds4

About 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate

1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate (PubChem CID 174914751) has the molecular formula C14H10NO6P and a molecular weight of 319.21 g/mol. Its IUPAC name is 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
PubChem CID174914751
Molecular FormulaC14H10NO6P
Molecular Weight319.21 g/mol
Exact Mass319.02
IUPAC Name1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
SMILESO=C(OP)c1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10NO6P/c16-13(11-3-1-2-4-12(11)14(17)21-22)20-10-7-5-9(6-8-10)15(18)19/h1-8H,22H2
InChIKeyMTSDLCXDLJMHSP-UHFFFAOYSA-N
XLogP2.76
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.76
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-bromobenzoate
CID 532492
(4-nitrophenyl) 9H-carbazole-4-carboxylate
CID 174494488
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate
CID 168541495
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581210
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate (CID 174914751) is 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate is O=C(OP)c1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate?
The InChIKey is MTSDLCXDLJMHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10NO6P/c16-13(11-3-1-2-4-12(11)14(17)21-22)20-10-7-5-9(6-8-10)15(18)19/h1-8H,22H2.
What are the key properties of 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate?
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate has a molecular weight of 319.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 174914751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).