3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide

C13H18ClN3O3 — CID 106278223

IUPAC3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18ClN3O3/c1-8-5-11(17(19)20)9(14)6-10(8)16-7-13(2,3)12(18)15-4/h5-6,16H,7H2,1-4H3,(H,15,18)
InChIKeyAASBGRLULSOSBT-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.74
Rot. Bonds5

About 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide

3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide (PubChem CID 106278223) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
PubChem CID106278223
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18ClN3O3/c1-8-5-11(17(19)20)9(14)6-10(8)16-7-13(2,3)12(18)15-4/h5-6,16H,7H2,1-4H3,(H,15,18)
InChIKeyAASBGRLULSOSBT-UHFFFAOYSA-N
XLogP2.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104667993
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
CID 103823168
2-(tert-butylamino)-N-(5-chloro-2-methyl-4-nitrophenyl)acetamide
CID 104668148
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide (CID 106278223) is 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNc1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide?
The InChIKey is AASBGRLULSOSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-8-5-11(17(19)20)9(14)6-10(8)16-7-13(2,3)12(18)15-4/h5-6,16H,7H2,1-4H3,(H,15,18).
What are the key properties of 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide?
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide has a molecular weight of 299.76 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106278223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).