phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate

C15H10N2O4 — CID 60630262

IUPACphenyl 4-amino-1,3-dioxoisoindole-2-carboxylate
SMILESNc1cccc2c1C(=O)N(C(=O)Oc1ccccc1)C2=O
InChIInChI=1S/C15H10N2O4/c16-11-8-4-7-10-12(11)14(19)17(13(10)18)15(20)21-9-5-2-1-3-6-9/h1-8H,16H2
InChIKeyZAFLGLOWMCDPPZ-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.06
Rot. Bonds1

About phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate

phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate (PubChem CID 60630262) has the molecular formula C15H10N2O4 and a molecular weight of 282.25 g/mol. Its IUPAC name is phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate.

Molecular Properties

Compound Namephenyl 4-amino-1,3-dioxoisoindole-2-carboxylate
PubChem CID60630262
Molecular FormulaC15H10N2O4
Molecular Weight282.25 g/mol
Exact Mass282.06
IUPAC Namephenyl 4-amino-1,3-dioxoisoindole-2-carboxylate
SMILESNc1cccc2c1C(=O)N(C(=O)Oc1ccccc1)C2=O
InChIInChI=1S/C15H10N2O4/c16-11-8-4-7-10-12(11)14(19)17(13(10)18)15(20)21-9-5-2-1-3-6-9/h1-8H,16H2
InChIKeyZAFLGLOWMCDPPZ-UHFFFAOYSA-N
XLogP2.06
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993073
4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione
CID 97305211
4-amino-2-[2-[(2-methylpropan-2-yl)oxy]acetyl]isoindole-1,3-dione
CID 115949870
4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione
CID 116675265
4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione
CID 61178517
4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione
CID 2455582
[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 703427
4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione
CID 43702480
4-amino-2-(2,5-dichlorobenzoyl)isoindole-1,3-dione
CID 2420069
4-amino-2-(3-bromobenzoyl)isoindole-1,3-dione
CID 2368018
ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate
CID 154222637
4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione
CID 64822356

Frequently Asked Questions

What is the IUPAC name of phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate?
The IUPAC name of phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate (CID 60630262) is phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate.
What is the SMILES notation for phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate?
The canonical SMILES for phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate is Nc1cccc2c1C(=O)N(C(=O)Oc1ccccc1)C2=O.
What is the InChIKey of phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate?
The InChIKey is ZAFLGLOWMCDPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c16-11-8-4-7-10-12(11)14(19)17(13(10)18)15(20)21-9-5-2-1-3-6-9/h1-8H,16H2.
What are the key properties of phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate?
phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate has a molecular weight of 282.25 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-amino-1,3-dioxoisoindole-2-carboxylate is sourced from PubChem (CID 60630262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).