3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide

C13H17N3O4 — CID 60507737

IUPAC3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
SMILESCC(=O)c1ccc(NCC(C)(C)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-8(17)9-4-5-10(11(6-9)16(19)20)15-7-13(2,3)12(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18)
InChIKeyCNTBNGIICHMIGS-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.72
Rot. Bonds6

About 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide

3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide (PubChem CID 60507737) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
PubChem CID60507737
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
SMILESCC(=O)c1ccc(NCC(C)(C)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-8(17)9-4-5-10(11(6-9)16(19)20)15-7-13(2,3)12(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18)
InChIKeyCNTBNGIICHMIGS-UHFFFAOYSA-N
XLogP1.72
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
CID 103823299
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone
CID 133473129
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide?
The IUPAC name of 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide (CID 60507737) is 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide?
The canonical SMILES for 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide is CC(=O)c1ccc(NCC(C)(C)C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide?
The InChIKey is CNTBNGIICHMIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(17)9-4-5-10(11(6-9)16(19)20)15-7-13(2,3)12(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18).
What are the key properties of 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide?
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide has a molecular weight of 279.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide is sourced from PubChem (CID 60507737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).