N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide

C13H15N3O3 — CID 71853212

IUPACN-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CC#N)C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-10(2)15(7-6-14)13(17)9-11-4-3-5-12(8-11)16(18)19/h3-5,8,10H,7,9H2,1-2H3
InChIKeyZONZXAXECURLIV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.90
Rot. Bonds5

About N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide

N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide (PubChem CID 71853212) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide
PubChem CID71853212
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CC#N)C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-10(2)15(7-6-14)13(17)9-11-4-3-5-12(8-11)16(18)19/h3-5,8,10H,7,9H2,1-2H3
InChIKeyZONZXAXECURLIV-UHFFFAOYSA-N
XLogP1.90
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide 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

sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 119202503
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
N-(4-methylpiperidin-4-yl)-2-(3-nitrophenyl)acetamide
CID 114696422
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
2-(3-nitrophenyl)-N-prop-2-ynylacetamide
CID 115649182
2-(3-hydroxyphenyl)-N-(2-methylpropyl)-N-propan-2-ylacetamide
CID 55000494
2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118389
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide (CID 71853212) is N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide is CC(C)N(CC#N)C(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide?
The InChIKey is ZONZXAXECURLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10(2)15(7-6-14)13(17)9-11-4-3-5-12(8-11)16(18)19/h3-5,8,10H,7,9H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide?
N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide has a molecular weight of 261.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 71853212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).