4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide

C19H16N2O3 — CID 58111637

IUPAC4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc(C#CC3CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O3/c1-13-17(3-2-4-18(13)21(23)24)20-19(22)16-11-9-15(10-12-16)8-7-14-5-6-14/h2-4,9-12,14H,5-6H2,1H3,(H,20,22)
InChIKeyBNCFRBRYZZHQLJ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.92
Rot. Bonds3

About 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide

4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide (PubChem CID 58111637) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide
PubChem CID58111637
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc(C#CC3CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O3/c1-13-17(3-2-4-18(13)21(23)24)20-19(22)16-11-9-15(10-12-16)8-7-14-5-6-14/h2-4,9-12,14H,5-6H2,1H3,(H,20,22)
InChIKeyBNCFRBRYZZHQLJ-UHFFFAOYSA-N
XLogP3.92
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.92
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

4-(aminomethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43708480
4-(ethylsulfanylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60528428
N-(2-methyl-3-nitrophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9011538
N-(2-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656
4-(2-ethoxyethoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 17112581
4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 4948152
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070
6-chloro-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide
CID 9395574
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194
4-cyano-N-(2-nitrophenyl)benzamide
CID 103601565
3-bromo-4-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 103841663

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide (CID 58111637) is 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide is Cc1c(NC(=O)c2ccc(C#CC3CC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide?
The InChIKey is BNCFRBRYZZHQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13-17(3-2-4-18(13)21(23)24)20-19(22)16-11-9-15(10-12-16)8-7-14-5-6-14/h2-4,9-12,14H,5-6H2,1H3,(H,20,22).
What are the key properties of 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide?
4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide has a molecular weight of 320.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethynyl)-N-(2-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 58111637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).