3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate

C15H10N2O7 — CID 88551647

IUPAC3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
SMILESO=Nc1ccc(OC(=O)CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H10N2O7/c18-14(23-12-5-1-10(16-20)2-6-12)9-15(19)24-13-7-3-11(4-8-13)17(21)22/h1-8H,9H2
InChIKeyVZUWDJDZZUJUSI-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.89
Rot. Bonds6

About 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate

3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate (PubChem CID 88551647) has the molecular formula C15H10N2O7 and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate.

Molecular Properties

Compound Name3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
PubChem CID88551647
Molecular FormulaC15H10N2O7
Molecular Weight330.25 g/mol
Exact Mass330.05
IUPAC Name3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
SMILESO=Nc1ccc(OC(=O)CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H10N2O7/c18-14(23-12-5-1-10(16-20)2-6-12)9-15(19)24-13-7-3-11(4-8-13)17(21)22/h1-8H,9H2
InChIKeyVZUWDJDZZUJUSI-UHFFFAOYSA-N
XLogP2.89
TPSA125.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
1-nitro-4-nitrosobenzene
CID 643547
CID 174317395
CID 174317395
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate?
The IUPAC name of 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate (CID 88551647) is 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate.
What is the SMILES notation for 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate?
The canonical SMILES for 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate is O=Nc1ccc(OC(=O)CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate?
The InChIKey is VZUWDJDZZUJUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O7/c18-14(23-12-5-1-10(16-20)2-6-12)9-15(19)24-13-7-3-11(4-8-13)17(21)22/h1-8H,9H2.
What are the key properties of 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate?
3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate has a molecular weight of 330.25 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate is sourced from PubChem (CID 88551647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).