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

C13H14N2O3 — CID 99832697

IUPACN-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H14N2O3/c1-4-8-14(3)13(16)9-11-6-5-7-12(10(11)2)15(17)18/h1,5-7H,8-9H2,2-3H3
InChIKeyKTKLUSVWRHJFPZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.54
Rot. Bonds4

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

N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide (PubChem CID 99832697) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound NameN-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide
PubChem CID99832697
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H14N2O3/c1-4-8-14(3)13(16)9-11-6-5-7-12(10(11)2)15(17)18/h1,5-7H,8-9H2,2-3H3
InChIKeyKTKLUSVWRHJFPZ-UHFFFAOYSA-N
XLogP1.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
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'}

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

N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide
CID 99854562
N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide
CID 99606661
N-methyl-2-(2-methyl-3-nitrophenyl)-N-[2-(2H-tetrazol-5-yl)propyl]acetamide
CID 91649107
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-methyl-N-(2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 134058659
N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide
CID 115532484
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide?
The IUPAC name of N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide (CID 99832697) is N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide.
What is the SMILES notation for N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide?
The canonical SMILES for N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide is C#CCN(C)C(=O)Cc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide?
The InChIKey is KTKLUSVWRHJFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-8-14(3)13(16)9-11-6-5-7-12(10(11)2)15(17)18/h1,5-7H,8-9H2,2-3H3.
What are the key properties of N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide?
N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide has a molecular weight of 246.27 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 99832697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).