N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide

C19H18N2O3 — CID 52912285

IUPACN-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide
SMILESCC(C)(C)C#Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O3/c1-19(2,3)13-12-14-6-4-5-7-17(14)20-18(22)15-8-10-16(11-9-15)21(23)24/h4-11H,1-3H3,(H,20,22)
InChIKeyALVSJPJEUBQFMC-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.24
Rot. Bonds3

About N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide

N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide (PubChem CID 52912285) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide
PubChem CID52912285
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC NameN-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide
SMILESCC(C)(C)C#Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O3/c1-19(2,3)13-12-14-6-4-5-7-17(14)20-18(22)15-8-10-16(11-9-15)21(23)24/h4-11H,1-3H3,(H,20,22)
InChIKeyALVSJPJEUBQFMC-UHFFFAOYSA-N
XLogP4.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.24
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-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-(2-formylphenyl)-4-nitrobenzamide
CID 142750157
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 788210
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
N-(2-cyanophenyl)-4-methylbenzamide
CID 2542047
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
N-(2-methoxyethyl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 2208926

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide (CID 52912285) is N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide is CC(C)(C)C#Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide?
The InChIKey is ALVSJPJEUBQFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-19(2,3)13-12-14-6-4-5-7-17(14)20-18(22)15-8-10-16(11-9-15)21(23)24/h4-11H,1-3H3,(H,20,22).
What are the key properties of N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide?
N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide has a molecular weight of 322.36 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbut-1-ynyl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 52912285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).