2-(3-nitrophenyl)-N-prop-2-ynylacetamide

C11H10N2O3 — CID 115649182

IUPAC2-(3-nitrophenyl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O3/c1-2-6-12-11(14)8-9-4-3-5-10(7-9)13(15)16/h1,3-5,7H,6,8H2,(H,12,14)
InChIKeySXHIPXZFGCZGNS-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.89
Rot. Bonds4

About 2-(3-nitrophenyl)-N-prop-2-ynylacetamide

2-(3-nitrophenyl)-N-prop-2-ynylacetamide (PubChem CID 115649182) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3-nitrophenyl)-N-prop-2-ynylacetamide
PubChem CID115649182
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-(3-nitrophenyl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O3/c1-2-6-12-11(14)8-9-4-3-5-10(7-9)13(15)16/h1,3-5,7H,6,8H2,(H,12,14)
InChIKeySXHIPXZFGCZGNS-UHFFFAOYSA-N
XLogP0.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.89
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-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880
2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
CID 55070949
N-(2-amino-2-methylpropyl)-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119628240
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119507081
sodium 2-(3-nitrophenyl)acetate
CID 20571503
N-[2-(2-methoxyethylamino)ethyl]-2-(3-nitrophenyl)acetamide
CID 115878782
N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide
CID 103772956
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(3-nitrophenyl)acetamide
CID 71848857

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3-nitrophenyl)-N-prop-2-ynylacetamide (CID 115649182) is 2-(3-nitrophenyl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3-nitrophenyl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3-nitrophenyl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)-N-prop-2-ynylacetamide?
The InChIKey is SXHIPXZFGCZGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-2-6-12-11(14)8-9-4-3-5-10(7-9)13(15)16/h1,3-5,7H,6,8H2,(H,12,14).
What are the key properties of 2-(3-nitrophenyl)-N-prop-2-ynylacetamide?
2-(3-nitrophenyl)-N-prop-2-ynylacetamide has a molecular weight of 218.21 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 115649182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).