2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione

C19H18N2O5 — CID 112828307

IUPAC2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
SMILESCc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5/c1-13-7-6-10-16(17(13)21(24)25)26-12-5-4-11-20-18(22)14-8-2-3-9-15(14)19(20)23/h2-3,6-10H,4-5,11-12H2,1H3
InChIKeyMWDITHDHYGSYFJ-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione

2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione (PubChem CID 112828307) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
PubChem CID112828307
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
SMILESCc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5/c1-13-7-6-10-16(17(13)21(24)25)26-12-5-4-11-20-18(22)14-8-2-3-9-15(14)19(20)23/h2-3,6-10H,4-5,11-12H2,1H3
InChIKeyMWDITHDHYGSYFJ-UHFFFAOYSA-N
XLogP3.36
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.36
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

2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
CID 46927983
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
CID 70494796
1-[4-(2,3-dimethylphenoxy)butyl]indole-2,3-dione
CID 18802266
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
CID 70494668
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione (CID 112828307) is 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione is Cc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione?
The InChIKey is MWDITHDHYGSYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-13-7-6-10-16(17(13)21(24)25)26-12-5-4-11-20-18(22)14-8-2-3-9-15(14)19(20)23/h2-3,6-10H,4-5,11-12H2,1H3.
What are the key properties of 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione?
2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione has a molecular weight of 354.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 112828307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).