5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid

C13H14N2O4 — CID 104833874

IUPAC5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)CCCC(=O)O
InChIInChI=1S/C13H14N2O4/c1-19-11-7-9(8-14)5-6-10(11)15-12(16)3-2-4-13(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyRGSZRMJAYQMSCQ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.76
Rot. Bonds6

About 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid

5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid (PubChem CID 104833874) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
PubChem CID104833874
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)CCCC(=O)O
InChIInChI=1S/C13H14N2O4/c1-19-11-7-9(8-14)5-6-10(11)15-12(16)3-2-4-13(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyRGSZRMJAYQMSCQ-UHFFFAOYSA-N
XLogP1.76
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
N-(4-cyano-2-methoxyphenyl)-3-propoxypropanamide
CID 104849122
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
N-(4-cyano-2-methoxyphenyl)-2-methylsulfonylacetamide
CID 104849054
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
N-(4-cyano-2-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 104848977
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid (CID 104833874) is 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid is COc1cc(C#N)ccc1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid?
The InChIKey is RGSZRMJAYQMSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-19-11-7-9(8-14)5-6-10(11)15-12(16)3-2-4-13(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid?
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 104833874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).