2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid

C14H13NO5 — CID 46868411

IUPAC2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid
SMILESCCOc1c(NCc2ccccc2C(=O)O)c(=O)c1=O
InChIInChI=1S/C14H13NO5/c1-2-20-13-10(11(16)12(13)17)15-7-8-5-3-4-6-9(8)14(18)19/h3-6,15H,2,7H2,1H3,(H,18,19)
InChIKeyADGDSMULOGPKGR-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.99
Rot. Bonds6

About 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid

2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid (PubChem CID 46868411) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid
PubChem CID46868411
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid
SMILESCCOc1c(NCc2ccccc2C(=O)O)c(=O)c1=O
InChIInChI=1S/C14H13NO5/c1-2-20-13-10(11(16)12(13)17)15-7-8-5-3-4-6-9(8)14(18)19/h3-6,15H,2,7H2,1H3,(H,18,19)
InChIKeyADGDSMULOGPKGR-UHFFFAOYSA-N
XLogP0.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 103246196
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059594
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137
3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid
CID 151402321
2-ethylbenzoic acid;tungsten
CID 23518478
2-(2-oxobutyl)benzoic acid
CID 12758327
2-[[2-(2-methoxyethyl)anilino]methyl]benzoic acid
CID 103268818
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
CID 58418578
2-[(quinazolin-4-ylamino)methyl]benzoic acid
CID 66776604
3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563279

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid (CID 46868411) is 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid is CCOc1c(NCc2ccccc2C(=O)O)c(=O)c1=O.
What is the InChIKey of 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid?
The InChIKey is ADGDSMULOGPKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-20-13-10(11(16)12(13)17)15-7-8-5-3-4-6-9(8)14(18)19/h3-6,15H,2,7H2,1H3,(H,18,19).
What are the key properties of 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid?
2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 46868411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).