2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione

C21H20Br2N2O5 — CID 67496401

IUPAC2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione
SMILESCC(CCCCCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H20Br2N2O5/c1-13(30-19-17(22)11-14(25(28)29)12-18(19)23)7-3-2-6-10-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKeyGOEYDAYTXACRON-UHFFFAOYSA-N
MW540.21 g/mol
LogP5.74
Rot. Bonds9

About 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione

2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione (PubChem CID 67496401) has the molecular formula C21H20Br2N2O5 and a molecular weight of 540.21 g/mol. Its IUPAC name is 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione
PubChem CID67496401
Molecular FormulaC21H20Br2N2O5
Molecular Weight540.21 g/mol
Exact Mass537.97
IUPAC Name2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione
SMILESCC(CCCCCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H20Br2N2O5/c1-13(30-19-17(22)11-14(25(28)29)12-18(19)23)7-3-2-6-10-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKeyGOEYDAYTXACRON-UHFFFAOYSA-N
XLogP5.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.21
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
CID 135304376
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
CID 168516023
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline
CID 143749186
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione (CID 67496401) is 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione is CC(CCCCCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione?
The InChIKey is GOEYDAYTXACRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2O5/c1-13(30-19-17(22)11-14(25(28)29)12-18(19)23)7-3-2-6-10-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3.
What are the key properties of 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione?
2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione has a molecular weight of 540.21 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione is sourced from PubChem (CID 67496401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).