N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane

C14H19N3O3 — CID 164905537

IUPACN-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane
SMILESCC.CC(=O)Nc1ccc(C(C)(C)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3.C2H6/c1-8(16)14-10-5-4-9(12(2,3)7-13)6-11(10)15(17)18;1-2/h4-6H,1-3H3,(H,14,16);1-2H3
InChIKeyOAMQJQLEQNJIKU-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.38
Rot. Bonds3

About N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane

N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane (PubChem CID 164905537) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane.

Molecular Properties

Compound NameN-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane
PubChem CID164905537
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane
SMILESCC.CC(=O)Nc1ccc(C(C)(C)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3.C2H6/c1-8(16)14-10-5-4-9(12(2,3)7-13)6-11(10)15(17)18;1-2/h4-6H,1-3H3,(H,14,16);1-2H3
InChIKeyOAMQJQLEQNJIKU-UHFFFAOYSA-N
XLogP3.38
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.38
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

2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
CID 170357683
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
CID 139892263
CID 171371571
CID 171371571
N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide
CID 170475737
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
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N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
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2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide
CID 107857071
N-(2-nitro-4-thiophen-2-ylphenyl)acetamide
CID 110477271
2-amino-N-(4-cyano-2-nitrophenyl)-2-cyclopropylpropanamide
CID 78965442
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane?
The IUPAC name of N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane (CID 164905537) is N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane.
What is the SMILES notation for N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane?
The canonical SMILES for N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane is CC.CC(=O)Nc1ccc(C(C)(C)C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane?
The InChIKey is OAMQJQLEQNJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C2H6/c1-8(16)14-10-5-4-9(12(2,3)7-13)6-11(10)15(17)18;1-2/h4-6H,1-3H3,(H,14,16);1-2H3.
What are the key properties of N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane?
N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane has a molecular weight of 277.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane is sourced from PubChem (CID 164905537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).