2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide

C12H17N3O4 — CID 80724693

IUPAC2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
SMILESCCOc1cc(NC(C)(C)C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-4-19-10-6-8(5-9(7-10)15(17)18)14-12(2,3)11(13)16/h5-7,14H,4H2,1-3H3,(H2,13,16)
InChIKeyZAZBYAJCRGJBHO-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.67
Rot. Bonds6

About 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide

2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide (PubChem CID 80724693) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide.

Molecular Properties

Compound Name2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
PubChem CID80724693
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
SMILESCCOc1cc(NC(C)(C)C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-4-19-10-6-8(5-9(7-10)15(17)18)14-12(2,3)11(13)16/h5-7,14H,4H2,1-3H3,(H2,13,16)
InChIKeyZAZBYAJCRGJBHO-UHFFFAOYSA-N
XLogP1.67
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.67
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

2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
CID 80742748
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106253883
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide?
The IUPAC name of 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide (CID 80724693) is 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide.
What is the SMILES notation for 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide?
The canonical SMILES for 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide is CCOc1cc(NC(C)(C)C(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide?
The InChIKey is ZAZBYAJCRGJBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-19-10-6-8(5-9(7-10)15(17)18)14-12(2,3)11(13)16/h5-7,14H,4H2,1-3H3,(H2,13,16).
What are the key properties of 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide?
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide has a molecular weight of 267.29 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide is sourced from PubChem (CID 80724693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).