4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide

C17H19N3O4 — CID 88776406

IUPAC4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO2.C7H8N2O2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-5-2-3-6(8)7(4-5)9(10)11/h2-6H,7H2,1H3,(H,11,13);2-4H,8H2,1H3
InChIKeyUIEUQMPFLCHKAG-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.09
Rot. Bonds4

About 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide

4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide (PubChem CID 88776406) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide
PubChem CID88776406
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO2.C7H8N2O2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-5-2-3-6(8)7(4-5)9(10)11/h2-6H,7H2,1H3,(H,11,13);2-4H,8H2,1H3
InChIKeyUIEUQMPFLCHKAG-UHFFFAOYSA-N
XLogP3.09
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide?
The IUPAC name of 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide (CID 88776406) is 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide is CC(=O)CC(=O)Nc1ccccc1.Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide?
The InChIKey is UIEUQMPFLCHKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C7H8N2O2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9;1-5-2-3-6(8)7(4-5)9(10)11/h2-6H,7H2,1H3,(H,11,13);2-4H,8H2,1H3.
What are the key properties of 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide?
4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide has a molecular weight of 329.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitroaniline;3-oxo-N-phenylbutanamide is sourced from PubChem (CID 88776406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).