2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one

C19H19N3O4 — CID 163655390

IUPAC2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CCCCOc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4/c1-13-15-6-2-3-7-16(15)19(23)21(13)10-4-5-11-26-14-8-9-17(20)18(12-14)22(24)25/h2-3,6-9,12H,1,4-5,10-11,20H2
InChIKeyIPUAIEMTTCODPH-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one

2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one (PubChem CID 163655390) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one
PubChem CID163655390
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CCCCOc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4/c1-13-15-6-2-3-7-16(15)19(23)21(13)10-4-5-11-26-14-8-9-17(20)18(12-14)22(24)25/h2-3,6-9,12H,1,4-5,10-11,20H2
InChIKeyIPUAIEMTTCODPH-UHFFFAOYSA-N
XLogP3.46
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-nitro-4-(2-phenylsulfanylethoxy)aniline
CID 21496502
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
CID 2072660
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
CID 46927983
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-(5-hydroxypentyl)-3-methylideneisoindol-1-one
CID 107319609
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one (CID 163655390) is 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1CCCCOc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one?
The InChIKey is IPUAIEMTTCODPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-15-6-2-3-7-16(15)19(23)21(13)10-4-5-11-26-14-8-9-17(20)18(12-14)22(24)25/h2-3,6-9,12H,1,4-5,10-11,20H2.
What are the key properties of 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one?
2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one has a molecular weight of 353.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-3-nitrophenoxy)butyl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 163655390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).