2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione

C18H15N3O7 — CID 132555307

IUPAC2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione
SMILESCCCCN1C(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H15N3O7/c1-2-3-9-19-17(22)12-5-4-6-15(16(12)18(19)23)28-14-8-7-11(20(24)25)10-13(14)21(26)27/h4-8,10H,2-3,9H2,1H3
InChIKeyMMYRJNABJWXHAP-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.69
Rot. Bonds7

About 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione

2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione (PubChem CID 132555307) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione
PubChem CID132555307
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione
SMILESCCCCN1C(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H15N3O7/c1-2-3-9-19-17(22)12-5-4-6-15(16(12)18(19)23)28-14-8-7-11(20(24)25)10-13(14)21(26)27/h4-8,10H,2-3,9H2,1H3
InChIKeyMMYRJNABJWXHAP-UHFFFAOYSA-N
XLogP3.69
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351031
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126368590
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione
CID 119128857

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione (CID 132555307) is 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione is CCCCN1C(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione?
The InChIKey is MMYRJNABJWXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-2-3-9-19-17(22)12-5-4-6-15(16(12)18(19)23)28-14-8-7-11(20(24)25)10-13(14)21(26)27/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione?
2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione has a molecular weight of 385.33 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 132555307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).