2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid

C19H15N3O7 — CID 1262374

IUPAC2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H15N3O7/c23-16(20-12-3-1-11(2-4-12)9-17(24)25)7-8-21-18(26)14-6-5-13(22(28)29)10-15(14)19(21)27/h1-6,10H,7-9H2,(H,20,23)(H,24,25)
InChIKeyYADQMOCGCHWYFL-UHFFFAOYSA-N
MW397.34 g/mol
LogP1.85
Rot. Bonds7

About 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid

2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid (PubChem CID 1262374) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid
PubChem CID1262374
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H15N3O7/c23-16(20-12-3-1-11(2-4-12)9-17(24)25)7-8-21-18(26)14-6-5-13(22(28)29)10-15(14)19(21)27/h1-6,10H,7-9H2,(H,20,23)(H,24,25)
InChIKeyYADQMOCGCHWYFL-UHFFFAOYSA-N
XLogP1.85
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid 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

4-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 746816
4-Nitro-N-phenylphthalimide
CID 762600
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2-methyl-5-nitro-benzoylamino)-phenyl]-propionic acid
CID 10256855
4-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
CID 798266
3-(4-Nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-N-m-tolyl-propionamide
CID 1115307
N-(3-Hydroxy-phenyl)-3-(5-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 1120365
N-(4-isopropylphenyl)-3-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
CID 1301223
2-[5-(Benzyl-ethyl-amino)-pentyl]-5-nitro-isoindole-1,3-dione
CID 10250089
2-[6-(Benzyl-methyl-amino)-hexyl]-5-nitro-isoindole-1,3-dione
CID 14985635
2-[6-(Benzyl-ethyl-amino)-hexyl]-5-nitro-isoindole-1,3-dione
CID 14985638
2-[4-(Benzyl-ethyl-amino)-butyl]-5-nitro-isoindole-1,3-dione
CID 14985661
2-[5-(Ethyl-phenethyl-amino)-pentyl]-5-nitro-isoindole-1,3-dione
CID 15175426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid (CID 1262374) is 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid?
The InChIKey is YADQMOCGCHWYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c23-16(20-12-3-1-11(2-4-12)9-17(24)25)7-8-21-18(26)14-6-5-13(22(28)29)10-15(14)19(21)27/h1-6,10H,7-9H2,(H,20,23)(H,24,25).
What are the key properties of 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid?
2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid has a molecular weight of 397.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 1262374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).