4-ethynyl-2,5-dimethyl-3-nitrobenzamide

C11H10N2O3 — CID 174758937

IUPAC4-ethynyl-2,5-dimethyl-3-nitrobenzamide
SMILESC#Cc1c(C)cc(C(N)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O3/c1-4-8-6(2)5-9(11(12)14)7(3)10(8)13(15)16/h1,5H,2-3H3,(H2,12,14)
InChIKeyNCBRNXKPJATCCG-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.29
Rot. Bonds2

About 4-ethynyl-2,5-dimethyl-3-nitrobenzamide

4-ethynyl-2,5-dimethyl-3-nitrobenzamide (PubChem CID 174758937) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-ethynyl-2,5-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethynyl-2,5-dimethyl-3-nitrobenzamide
PubChem CID174758937
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4-ethynyl-2,5-dimethyl-3-nitrobenzamide
SMILESC#Cc1c(C)cc(C(N)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O3/c1-4-8-6(2)5-9(11(12)14)7(3)10(8)13(15)16/h1,5H,2-3H3,(H2,12,14)
InChIKeyNCBRNXKPJATCCG-UHFFFAOYSA-N
XLogP1.29
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.29
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

3-bromo-5-methyl-2-nitrobenzamide
CID 130924275
4-hydroxy-2-methyl-3-nitrobenzamide
CID 20981195
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
2,5-dimethyl-3-nitrobenzamide
CID 119008464
2,5-difluoro-4-methyl-3-nitrobenzamide
CID 169268617
1-ethynyl-2,4,5-trimethyl-3-nitrobenzene
CID 71417559
3-amino-2-methyl-5-nitrobenzamide
CID 19141
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686
2-(2,4,5-trimethyl-3-nitrophenyl)benzamide
CID 175308827
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2,5-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-ethynyl-2,5-dimethyl-3-nitrobenzamide (CID 174758937) is 4-ethynyl-2,5-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-ethynyl-2,5-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-ethynyl-2,5-dimethyl-3-nitrobenzamide is C#Cc1c(C)cc(C(N)=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-ethynyl-2,5-dimethyl-3-nitrobenzamide?
The InChIKey is NCBRNXKPJATCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-4-8-6(2)5-9(11(12)14)7(3)10(8)13(15)16/h1,5H,2-3H3,(H2,12,14).
What are the key properties of 4-ethynyl-2,5-dimethyl-3-nitrobenzamide?
4-ethynyl-2,5-dimethyl-3-nitrobenzamide has a molecular weight of 218.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,5-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 174758937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).