4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid

C16H13NO4 — CID 611226

IUPAC4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
SMILESCC1=C(C(C#N)CCC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13NO4/c1-9-14(10(8-17)6-7-13(18)19)16(21)12-5-3-2-4-11(12)15(9)20/h2-5,10H,6-7H2,1H3,(H,18,19)
InChIKeyKQNCRXNTDRRNSR-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.39
Rot. Bonds4

About 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid

4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid (PubChem CID 611226) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
PubChem CID611226
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
SMILESCC1=C(C(C#N)CCC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13NO4/c1-9-14(10(8-17)6-7-13(18)19)16(21)12-5-3-2-4-11(12)15(9)20/h2-5,10H,6-7H2,1H3,(H,18,19)
InChIKeyKQNCRXNTDRRNSR-UHFFFAOYSA-N
XLogP2.39
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
CID 617085
4-cyano-5-oxo-5-phenylpentanoic acid
CID 67944046
8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 15229494
ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
CID 915183
chloro 4-cyano-4-phenylbutanoate
CID 174411530
5-(1,3-dioxoisoindol-2-yl)hexanoic acid
CID 15847422
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405
2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal
CID 165352783
2-(1,3-dioxoinden-2-yl)pentanedioic acid
CID 91370261
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71479951
(2S)-2-aminopentanedioic acid;toluene
CID 67117620

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid?
The IUPAC name of 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid (CID 611226) is 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid.
What is the SMILES notation for 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid?
The canonical SMILES for 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid is CC1=C(C(C#N)CCC(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid?
The InChIKey is KQNCRXNTDRRNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-9-14(10(8-17)6-7-13(18)19)16(21)12-5-3-2-4-11(12)15(9)20/h2-5,10H,6-7H2,1H3,(H,18,19).
What are the key properties of 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid?
4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid is sourced from PubChem (CID 611226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).