N-hexyl-N-(2-nitrothiophen-3-yl)acetamide

C12H18N2O3S — CID 3078776

IUPACN-hexyl-N-(2-nitrothiophen-3-yl)acetamide
SMILESCCCCCCN(C(C)=O)c1ccsc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-8-13(10(2)15)11-7-9-18-12(11)14(16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyLJKMIELWDIVIFR-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.59
Rot. Bonds7

About N-hexyl-N-(2-nitrothiophen-3-yl)acetamide

N-hexyl-N-(2-nitrothiophen-3-yl)acetamide (PubChem CID 3078776) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-hexyl-N-(2-nitrothiophen-3-yl)acetamide.

Molecular Properties

Compound NameN-hexyl-N-(2-nitrothiophen-3-yl)acetamide
PubChem CID3078776
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-hexyl-N-(2-nitrothiophen-3-yl)acetamide
SMILESCCCCCCN(C(C)=O)c1ccsc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-8-13(10(2)15)11-7-9-18-12(11)14(16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyLJKMIELWDIVIFR-UHFFFAOYSA-N
XLogP3.59
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-decyl-N-(2-hydroxy-4-nitrophenyl)acetamide
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2-tetradecylthiophene-3-carboxylic acid
CID 67293637
N-(2-methyl-4-nitrophenyl)-N-propylacetamide
CID 142884407
hexyl(thiophen-2-yl)carbamic acid
CID 174246843
N-(2-nitrothiophen-3-yl)acetamide
CID 3044935
3,4-dihexyl-2,5-dinitrothiophene
CID 141484131
N,N-diheptyl-2-nitroaniline
CID 139722585
2-nitro-N,N-dioctylaniline
CID 138786720
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
N-dodecyl-N-heptyldodecan-1-amine;nitric acid
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2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid
CID 67784923

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-(2-nitrothiophen-3-yl)acetamide?
The IUPAC name of N-hexyl-N-(2-nitrothiophen-3-yl)acetamide (CID 3078776) is N-hexyl-N-(2-nitrothiophen-3-yl)acetamide.
What is the SMILES notation for N-hexyl-N-(2-nitrothiophen-3-yl)acetamide?
The canonical SMILES for N-hexyl-N-(2-nitrothiophen-3-yl)acetamide is CCCCCCN(C(C)=O)c1ccsc1[N+](=O)[O-].
What is the InChIKey of N-hexyl-N-(2-nitrothiophen-3-yl)acetamide?
The InChIKey is LJKMIELWDIVIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-4-5-6-8-13(10(2)15)11-7-9-18-12(11)14(16)17/h7,9H,3-6,8H2,1-2H3.
What are the key properties of N-hexyl-N-(2-nitrothiophen-3-yl)acetamide?
N-hexyl-N-(2-nitrothiophen-3-yl)acetamide has a molecular weight of 270.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-(2-nitrothiophen-3-yl)acetamide is sourced from PubChem (CID 3078776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).