3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid

C18H13NO8 — CID 126734338

IUPAC3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cccc(OC(=O)C(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H13NO8/c20-15(17(22)23)9-11-4-3-6-13(8-11)27-18(24)16(21)10-12-5-1-2-7-14(12)19(25)26/h1-8H,9-10H2,(H,22,23)
InChIKeyIQNGNSGUIGPUCX-UHFFFAOYSA-N
MW371.30 g/mol
LogP1.51
Rot. Bonds8

About 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid

3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid (PubChem CID 126734338) has the molecular formula C18H13NO8 and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid
PubChem CID126734338
Molecular FormulaC18H13NO8
Molecular Weight371.30 g/mol
Exact Mass371.06
IUPAC Name3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cccc(OC(=O)C(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H13NO8/c20-15(17(22)23)9-11-4-3-6-13(8-11)27-18(24)16(21)10-12-5-1-2-7-14(12)19(25)26/h1-8H,9-10H2,(H,22,23)
InChIKeyIQNGNSGUIGPUCX-UHFFFAOYSA-N
XLogP1.51
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

phenyl 2-oxo-3-phenylpropanoate
CID 57172801
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950
2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
CID 71231546
(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)methanamine;oxalic acid
CID 17367692
1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
nitro 2-oxo-3-phenylpropanoate
CID 54202175
fluoro 2-(2-nitrophenyl)acetate
CID 174655979

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid (CID 126734338) is 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid is O=C(O)C(=O)Cc1cccc(OC(=O)C(=O)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid?
The InChIKey is IQNGNSGUIGPUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO8/c20-15(17(22)23)9-11-4-3-6-13(8-11)27-18(24)16(21)10-12-5-1-2-7-14(12)19(25)26/h1-8H,9-10H2,(H,22,23).
What are the key properties of 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid?
3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid has a molecular weight of 371.30 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid is sourced from PubChem (CID 126734338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).