N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide

C15H16N2O3 — CID 59129346

IUPACN-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide
SMILESCCCC(=O)Nc1ccc([N+](=O)[O-])cc1C#CC1CC1
InChIInChI=1S/C15H16N2O3/c1-2-3-15(18)16-14-9-8-13(17(19)20)10-12(14)7-6-11-4-5-11/h8-11H,2-5H2,1H3,(H,16,18)
InChIKeyLZXLKZPMVXNQLY-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.09
Rot. Bonds4

About N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide

N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide (PubChem CID 59129346) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide.

Molecular Properties

Compound NameN-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide
PubChem CID59129346
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide
SMILESCCCC(=O)Nc1ccc([N+](=O)[O-])cc1C#CC1CC1
InChIInChI=1S/C15H16N2O3/c1-2-3-15(18)16-14-9-8-13(17(19)20)10-12(14)7-6-11-4-5-11/h8-11H,2-5H2,1H3,(H,16,18)
InChIKeyLZXLKZPMVXNQLY-UHFFFAOYSA-N
XLogP3.09
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
4-(butanoylamino)-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2952481
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide?
The IUPAC name of N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide (CID 59129346) is N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide.
What is the SMILES notation for N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide?
The canonical SMILES for N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide is CCCC(=O)Nc1ccc([N+](=O)[O-])cc1C#CC1CC1.
What is the InChIKey of N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide?
The InChIKey is LZXLKZPMVXNQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-3-15(18)16-14-9-8-13(17(19)20)10-12(14)7-6-11-4-5-11/h8-11H,2-5H2,1H3,(H,16,18).
What are the key properties of N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide?
N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide has a molecular weight of 272.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide is sourced from PubChem (CID 59129346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).