2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide

C16H20N2O3 — CID 21175281

IUPAC2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-10-14(3-2-4-15(10)18(20)21)17-16(19)9-13-8-11-5-6-12(13)7-11/h2-4,11-13H,5-9H2,1H3,(H,17,19)/t11-,12-,13+/m1/s1
InChIKeyJVFZNLKEHWCYMI-UPJWGTAASA-N
MW288.35 g/mol
LogP3.67
Rot. Bonds4

About 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 21175281) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID21175281
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-10-14(3-2-4-15(10)18(20)21)17-16(19)9-13-8-11-5-6-12(13)7-11/h2-4,11-13H,5-9H2,1H3,(H,17,19)/t11-,12-,13+/m1/s1
InChIKeyJVFZNLKEHWCYMI-UPJWGTAASA-N
XLogP3.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-iodophenyl)acetamide
CID 18556276
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 51163873
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 11945709
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 9270815
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
N-(3-acetamidophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 18074570
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 11918994
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 21175281) is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is JVFZNLKEHWCYMI-UPJWGTAASA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-14(3-2-4-15(10)18(20)21)17-16(19)9-13-8-11-5-6-12(13)7-11/h2-4,11-13H,5-9H2,1H3,(H,17,19)/t11-,12-,13+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 288.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 21175281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).