N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide

C12H9NO5 — CID 91482793

IUPACN-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide
SMILESO=CC(=O)c1ccccc1C(=O)CN(C=O)C=O
InChIInChI=1S/C12H9NO5/c14-6-12(18)10-4-2-1-3-9(10)11(17)5-13(7-15)8-16/h1-4,6-8H,5H2
InChIKeyXVANVBPMHGMWAQ-UHFFFAOYSA-N
MW247.21 g/mol
LogP-0.13
Rot. Bonds7

About N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide

N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide (PubChem CID 91482793) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide.

Molecular Properties

Compound NameN-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide
PubChem CID91482793
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC NameN-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide
SMILESO=CC(=O)c1ccccc1C(=O)CN(C=O)C=O
InChIInChI=1S/C12H9NO5/c14-6-12(18)10-4-2-1-3-9(10)11(17)5-13(7-15)8-16/h1-4,6-8H,5H2
InChIKeyXVANVBPMHGMWAQ-UHFFFAOYSA-N
XLogP-0.13
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide?
The IUPAC name of N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide (CID 91482793) is N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide.
What is the SMILES notation for N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide?
The canonical SMILES for N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide is O=CC(=O)c1ccccc1C(=O)CN(C=O)C=O.
What is the InChIKey of N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide?
The InChIKey is XVANVBPMHGMWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-6-12(18)10-4-2-1-3-9(10)11(17)5-13(7-15)8-16/h1-4,6-8H,5H2.
What are the key properties of N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide?
N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide has a molecular weight of 247.21 g/mol, XLogP of -0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-N-[2-(2-oxaldehydoylphenyl)-2-oxoethyl]formamide is sourced from PubChem (CID 91482793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).