N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide

C18H15N3O6 — CID 1301595

IUPACN-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cc(O)ccc1NC(=O)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H15N3O6/c1-10-8-12(22)3-5-15(10)19-16(23)6-7-20-17(24)13-4-2-11(21(26)27)9-14(13)18(20)25/h2-5,8-9,22H,6-7H2,1H3,(H,19,23)
InChIKeyJVCJJFFRMSCGIM-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.23
Rot. Bonds5

About N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1301595) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1301595
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC NameN-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cc(O)ccc1NC(=O)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H15N3O6/c1-10-8-12(22)3-5-15(10)19-16(23)6-7-20-17(24)13-4-2-11(21(26)27)9-14(13)18(20)25/h2-5,8-9,22H,6-7H2,1H3,(H,19,23)
InChIKeyJVCJJFFRMSCGIM-UHFFFAOYSA-N
XLogP2.23
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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'}

Analyze N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 1301595) is N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is Cc1cc(O)ccc1NC(=O)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is JVCJJFFRMSCGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-10-8-12(22)3-5-15(10)19-16(23)6-7-20-17(24)13-4-2-11(21(26)27)9-14(13)18(20)25/h2-5,8-9,22H,6-7H2,1H3,(H,19,23).
What are the key properties of N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 369.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1301595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).