N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide

C16H13N3O4 — CID 674702

IUPACN-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESN#CCc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13N3O4/c17-10-9-12-1-3-13(4-2-12)18-16(20)11-23-15-7-5-14(6-8-15)19(21)22/h1-8H,9,11H2,(H,18,20)
InChIKeyJLFAKNXPWDUFQR-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.68
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide

N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 674702) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID674702
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESN#CCc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13N3O4/c17-10-9-12-1-3-13(4-2-12)18-16(20)11-23-15-7-5-14(6-8-15)19(21)22/h1-8H,9,11H2,(H,18,20)
InChIKeyJLFAKNXPWDUFQR-UHFFFAOYSA-N
XLogP2.68
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)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-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-[4-(cyanomethyl)phenoxy]-N-(4-cyanophenyl)acetamide
CID 43824284
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
CID 2231936
4-[2-(4-nitroanilino)-2-oxoethoxy]-N-(4-nitrophenyl)benzamide
CID 10646566
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
N-[(4-nitrophenyl)carbamoyl]-2-[4-[2-[(4-nitrophenyl)carbamoylamino]-2-oxoethoxy]phenoxy]acetamide
CID 11981942
2-(4-nitrophenoxy)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 7447475
2-methyl-N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 1295054
N-(4-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 9395370
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 1363218

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide (CID 674702) is N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide is N#CCc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is JLFAKNXPWDUFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-10-9-12-1-3-13(4-2-12)18-16(20)11-23-15-7-5-14(6-8-15)19(21)22/h1-8H,9,11H2,(H,18,20).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 311.30 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 674702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).