N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide

C17H12N2O4 — CID 25109932

IUPACN-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C#CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H12N2O4/c1-12(20)18-15-4-2-3-13(11-15)5-10-17(21)14-6-8-16(9-7-14)19(22)23/h2-4,6-9,11H,1H3,(H,18,20)
InChIKeyYVNFQQQUSITNGV-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.79
Rot. Bonds3

About N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide

N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide (PubChem CID 25109932) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide
PubChem CID25109932
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC NameN-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C#CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H12N2O4/c1-12(20)18-15-4-2-3-13(11-15)5-10-17(21)14-6-8-16(9-7-14)19(22)23/h2-4,6-9,11H,1H3,(H,18,20)
InChIKeyYVNFQQQUSITNGV-UHFFFAOYSA-N
XLogP2.79
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-[3-[(1Z,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]phenyl]acetamide
CID 92526201
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 24705666
methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate
CID 38087089
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide (CID 25109932) is N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide is CC(=O)Nc1cccc(C#CC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide?
The InChIKey is YVNFQQQUSITNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-12(20)18-15-4-2-3-13(11-15)5-10-17(21)14-6-8-16(9-7-14)19(22)23/h2-4,6-9,11H,1H3,(H,18,20).
What are the key properties of N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide?
N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide has a molecular weight of 308.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide is sourced from PubChem (CID 25109932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).