4-(5-methyl-2-nitrophenyl)but-3-ynamide

C11H10N2O3 — CID 170474167

IUPAC4-(5-methyl-2-nitrophenyl)but-3-ynamide
SMILESCc1ccc([N+](=O)[O-])c(C#CCC(N)=O)c1
InChIInChI=1S/C11H10N2O3/c1-8-5-6-10(13(15)16)9(7-8)3-2-4-11(12)14/h5-7H,4H2,1H3,(H2,12,14)
InChIKeyANLFDEBOLYSIMA-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.13
Rot. Bonds2

About 4-(5-methyl-2-nitrophenyl)but-3-ynamide

4-(5-methyl-2-nitrophenyl)but-3-ynamide (PubChem CID 170474167) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-(5-methyl-2-nitrophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(5-methyl-2-nitrophenyl)but-3-ynamide
PubChem CID170474167
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4-(5-methyl-2-nitrophenyl)but-3-ynamide
SMILESCc1ccc([N+](=O)[O-])c(C#CCC(N)=O)c1
InChIInChI=1S/C11H10N2O3/c1-8-5-6-10(13(15)16)9(7-8)3-2-4-11(12)14/h5-7H,4H2,1H3,(H2,12,14)
InChIKeyANLFDEBOLYSIMA-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
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,N-dimethyl-3-(5-methyl-2-nitrophenyl)prop-2-yn-1-amine
CID 58478624
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473987
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(2,3-dimethylphenyl)but-3-ynamide
CID 170472579
methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
CID 170470086
2-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoic acid
CID 170473941

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-nitrophenyl)but-3-ynamide?
The IUPAC name of 4-(5-methyl-2-nitrophenyl)but-3-ynamide (CID 170474167) is 4-(5-methyl-2-nitrophenyl)but-3-ynamide.
What is the SMILES notation for 4-(5-methyl-2-nitrophenyl)but-3-ynamide?
The canonical SMILES for 4-(5-methyl-2-nitrophenyl)but-3-ynamide is Cc1ccc([N+](=O)[O-])c(C#CCC(N)=O)c1.
What is the InChIKey of 4-(5-methyl-2-nitrophenyl)but-3-ynamide?
The InChIKey is ANLFDEBOLYSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-8-5-6-10(13(15)16)9(7-8)3-2-4-11(12)14/h5-7H,4H2,1H3,(H2,12,14).
What are the key properties of 4-(5-methyl-2-nitrophenyl)but-3-ynamide?
4-(5-methyl-2-nitrophenyl)but-3-ynamide has a molecular weight of 218.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-nitrophenyl)but-3-ynamide is sourced from PubChem (CID 170474167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).