4-ethynyl-N,N-dimethyl-3-nitrobenzamide

C11H10N2O3 — CID 57331452

IUPAC4-ethynyl-N,N-dimethyl-3-nitrobenzamide
SMILESC#Cc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O3/c1-4-8-5-6-9(11(14)12(2)3)7-10(8)13(15)16/h1,5-7H,2-3H3
InChIKeyITMJYUVGWIMLEP-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.28
Rot. Bonds2

About 4-ethynyl-N,N-dimethyl-3-nitrobenzamide

4-ethynyl-N,N-dimethyl-3-nitrobenzamide (PubChem CID 57331452) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-ethynyl-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethynyl-N,N-dimethyl-3-nitrobenzamide
PubChem CID57331452
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4-ethynyl-N,N-dimethyl-3-nitrobenzamide
SMILESC#Cc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O3/c1-4-8-5-6-9(11(14)12(2)3)7-10(8)13(15)16/h1,5-7H,2-3H3
InChIKeyITMJYUVGWIMLEP-UHFFFAOYSA-N
XLogP1.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
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-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide
CID 71558112
4-ethynyl-N,N,3-trimethylbenzamide
CID 154827540
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772
4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989685
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide
CID 82992525
2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate
CID 57331450

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-ethynyl-N,N-dimethyl-3-nitrobenzamide (CID 57331452) is 4-ethynyl-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-ethynyl-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-ethynyl-N,N-dimethyl-3-nitrobenzamide is C#Cc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethynyl-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is ITMJYUVGWIMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-4-8-5-6-9(11(14)12(2)3)7-10(8)13(15)16/h1,5-7H,2-3H3.
What are the key properties of 4-ethynyl-N,N-dimethyl-3-nitrobenzamide?
4-ethynyl-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 218.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 57331452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).