2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide

C14H17N3O3 — CID 107857071

IUPAC2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide
SMILESCCC(C#N)(CC)C(=O)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-4-14(5-2,9-15)13(18)16-11-7-6-10(3)8-12(11)17(19)20/h6-8H,4-5H2,1-3H3,(H,16,18)
InChIKeyYQRJSPRMMLHLCR-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.17
Rot. Bonds5

About 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide

2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide (PubChem CID 107857071) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide
PubChem CID107857071
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide
SMILESCCC(C#N)(CC)C(=O)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-4-14(5-2,9-15)13(18)16-11-7-6-10(3)8-12(11)17(19)20/h6-8H,4-5H2,1-3H3,(H,16,18)
InChIKeyYQRJSPRMMLHLCR-UHFFFAOYSA-N
XLogP3.17
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

1-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide
CID 115912622
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657554
1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
CID 107857076
3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982
2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
CID 76992857
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide?
The IUPAC name of 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide (CID 107857071) is 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide.
What is the SMILES notation for 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide?
The canonical SMILES for 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide is CCC(C#N)(CC)C(=O)Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide?
The InChIKey is YQRJSPRMMLHLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-14(5-2,9-15)13(18)16-11-7-6-10(3)8-12(11)17(19)20/h6-8H,4-5H2,1-3H3,(H,16,18).
What are the key properties of 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide?
2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide has a molecular weight of 275.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide is sourced from PubChem (CID 107857071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).