4-nitro-N-(3-phenylprop-2-ynyl)benzamide

C16H12N2O3 — CID 51325780

IUPAC4-nitro-N-(3-phenylprop-2-ynyl)benzamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O3/c19-16(14-8-10-15(11-9-14)18(20)21)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2,(H,17,19)
InChIKeyCZEISIBQCCOULZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.38
Rot. Bonds3

About 4-nitro-N-(3-phenylprop-2-ynyl)benzamide

4-nitro-N-(3-phenylprop-2-ynyl)benzamide (PubChem CID 51325780) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-nitro-N-(3-phenylprop-2-ynyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(3-phenylprop-2-ynyl)benzamide
PubChem CID51325780
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-nitro-N-(3-phenylprop-2-ynyl)benzamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O3/c19-16(14-8-10-15(11-9-14)18(20)21)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2,(H,17,19)
InChIKeyCZEISIBQCCOULZ-UHFFFAOYSA-N
XLogP2.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.38
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-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036
6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide
CID 75413903
4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide
CID 51326569
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
2-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)acetamide
CID 24615540
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
3,5-diacetamido-N-(3-phenylprop-2-ynyl)benzamide
CID 51332394
4-[(4-chlorophenyl)sulfamoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 24615549

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3-phenylprop-2-ynyl)benzamide?
The IUPAC name of 4-nitro-N-(3-phenylprop-2-ynyl)benzamide (CID 51325780) is 4-nitro-N-(3-phenylprop-2-ynyl)benzamide.
What is the SMILES notation for 4-nitro-N-(3-phenylprop-2-ynyl)benzamide?
The canonical SMILES for 4-nitro-N-(3-phenylprop-2-ynyl)benzamide is O=C(NCC#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(3-phenylprop-2-ynyl)benzamide?
The InChIKey is CZEISIBQCCOULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-16(14-8-10-15(11-9-14)18(20)21)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2,(H,17,19).
What are the key properties of 4-nitro-N-(3-phenylprop-2-ynyl)benzamide?
4-nitro-N-(3-phenylprop-2-ynyl)benzamide has a molecular weight of 280.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3-phenylprop-2-ynyl)benzamide is sourced from PubChem (CID 51325780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).