3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde

C14H14N2O4 — CID 23051908

IUPAC3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde
SMILESNc1c(NCCCOc2cccc(C=O)c2)c(=O)c1=O
InChIInChI=1S/C14H14N2O4/c15-11-12(14(19)13(11)18)16-5-2-6-20-10-4-1-3-9(7-10)8-17/h1,3-4,7-8,16H,2,5-6,15H2
InChIKeyCBDAHBDDJSOAQK-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.56
Rot. Bonds7

About 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde

3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde (PubChem CID 23051908) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde.

Molecular Properties

Compound Name3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde
PubChem CID23051908
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde
SMILESNc1c(NCCCOc2cccc(C=O)c2)c(=O)c1=O
InChIInChI=1S/C14H14N2O4/c15-11-12(14(19)13(11)18)16-5-2-6-20-10-4-1-3-9(7-10)8-17/h1,3-4,7-8,16H,2,5-6,15H2
InChIKeyCBDAHBDDJSOAQK-UHFFFAOYSA-N
XLogP0.56
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 57120449
3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 21283036
3-butoxybenzaldehyde;ethane
CID 91380350
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-(fluoromethoxy)benzaldehyde
CID 22718686
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde?
The IUPAC name of 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde (CID 23051908) is 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde.
What is the SMILES notation for 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde?
The canonical SMILES for 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde is Nc1c(NCCCOc2cccc(C=O)c2)c(=O)c1=O.
What is the InChIKey of 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde?
The InChIKey is CBDAHBDDJSOAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c15-11-12(14(19)13(11)18)16-5-2-6-20-10-4-1-3-9(7-10)8-17/h1,3-4,7-8,16H,2,5-6,15H2.
What are the key properties of 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde?
3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde has a molecular weight of 274.28 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]propoxy]benzaldehyde is sourced from PubChem (CID 23051908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).