N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide

C12H13N3O3 — CID 79270880

IUPACN-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-2-6-13-9-12(16)14-8-10-4-3-5-11(7-10)15(17)18/h1,3-5,7,13H,6,8-9H2,(H,14,16)
InChIKeyQZZNSEBNTKHWID-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.43
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide

N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 79270880) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
PubChem CID79270880
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-2-6-13-9-12(16)14-8-10-4-3-5-11(7-10)15(17)18/h1,3-5,7,13H,6,8-9H2,(H,14,16)
InChIKeyQZZNSEBNTKHWID-UHFFFAOYSA-N
XLogP0.43
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
2-(3-nitrophenyl)-N-prop-2-ynylacetamide
CID 115649182
N-[(3-methylphenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79287743
N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79287243
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
CID 55070949
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide (CID 79270880) is N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is QZZNSEBNTKHWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-6-13-9-12(16)14-8-10-4-3-5-11(7-10)15(17)18/h1,3-5,7,13H,6,8-9H2,(H,14,16).
What are the key properties of N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide?
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 247.25 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 79270880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).