2-(2-nitroanilino)-N-prop-2-ynylacetamide

C11H11N3O3 — CID 47401063

IUPAC2-(2-nitroanilino)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-2-7-12-11(15)8-13-9-5-3-4-6-10(9)14(16)17/h1,3-6,13H,7-8H2,(H,12,15)
InChIKeyPHEBZAHDESAXKG-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.76
Rot. Bonds5

About 2-(2-nitroanilino)-N-prop-2-ynylacetamide

2-(2-nitroanilino)-N-prop-2-ynylacetamide (PubChem CID 47401063) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-(2-nitroanilino)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(2-nitroanilino)-N-prop-2-ynylacetamide
PubChem CID47401063
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-(2-nitroanilino)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-2-7-12-11(15)8-13-9-5-3-4-6-10(9)14(16)17/h1,3-6,13H,7-8H2,(H,12,15)
InChIKeyPHEBZAHDESAXKG-UHFFFAOYSA-N
XLogP0.76
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-nitroanilino)-N-propylacetamide
CID 43398638
N-(2-aminoethyl)-2-(2-nitroanilino)acetamide
CID 119384296
N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide
CID 49430481
N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide
CID 111433406
N-[2-(ethylamino)ethyl]-2-(2-nitroanilino)acetamide;hydrochloride
CID 119507792
N-[2-(methylamino)propyl]-2-(2-nitroanilino)acetamide
CID 120826811
N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-nitroanilino)acetamide
CID 110000865
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-nitroanilino)acetamide
CID 111520261
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
CID 136922113
propyl 2-(2-nitroanilino)acetate
CID 175410298
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(2-nitroanilino)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536497

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroanilino)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(2-nitroanilino)-N-prop-2-ynylacetamide (CID 47401063) is 2-(2-nitroanilino)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(2-nitroanilino)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(2-nitroanilino)-N-prop-2-ynylacetamide is C#CCNC(=O)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroanilino)-N-prop-2-ynylacetamide?
The InChIKey is PHEBZAHDESAXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-7-12-11(15)8-13-9-5-3-4-6-10(9)14(16)17/h1,3-6,13H,7-8H2,(H,12,15).
What are the key properties of 2-(2-nitroanilino)-N-prop-2-ynylacetamide?
2-(2-nitroanilino)-N-prop-2-ynylacetamide has a molecular weight of 233.23 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroanilino)-N-prop-2-ynylacetamide is sourced from PubChem (CID 47401063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).