3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid

C15H11NO6 — CID 134869534

IUPAC3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1
InChIInChI=1S/C15H11NO6/c17-13(15(18)19)9-10-8-11(16(20)21)6-7-14(10)22-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19)
InChIKeyYJDQWDRLXGKCHQ-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.58
Rot. Bonds6

About 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid

3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid (PubChem CID 134869534) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
PubChem CID134869534
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1
InChIInChI=1S/C15H11NO6/c17-13(15(18)19)9-10-8-11(16(20)21)6-7-14(10)22-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19)
InChIKeyYJDQWDRLXGKCHQ-UHFFFAOYSA-N
XLogP2.58
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-(5-nitro-2-phenoxyphenyl)propan-1-amine
CID 170867550
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
N-(4-nitro-2-phenoxyphenyl)sulfamoyl iodide
CID 142985344
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene
CID 107087113
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
[2-(3,5-dichlorophenoxy)-5-nitrophenyl]methanol
CID 43622036
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid (CID 134869534) is 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1.
What is the InChIKey of 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid?
The InChIKey is YJDQWDRLXGKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c17-13(15(18)19)9-10-8-11(16(20)21)6-7-14(10)22-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19).
What are the key properties of 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid?
3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid has a molecular weight of 301.25 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 134869534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).