N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide

C15H16N4O4 — CID 31880497

IUPACN,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N(CCC#N)CCC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4/c1-12-10-13(4-5-14(12)19(21)22)23-11-15(20)18(8-2-6-16)9-3-7-17/h4-5,10H,2-3,8-9,11H2,1H3
InChIKeyHBRYAZXCXFRJBH-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.94
Rot. Bonds8

About N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide

N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 31880497) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID31880497
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC NameN,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N(CCC#N)CCC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4/c1-12-10-13(4-5-14(12)19(21)22)23-11-15(20)18(8-2-6-16)9-3-7-17/h4-5,10H,2-3,8-9,11H2,1H3
InChIKeyHBRYAZXCXFRJBH-UHFFFAOYSA-N
XLogP1.94
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N-bis(2-cyanoethyl)-2-(3-methyl-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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide (CID 31880497) is N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(OCC(=O)N(CCC#N)CCC#N)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is HBRYAZXCXFRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-12-10-13(4-5-14(12)19(21)22)23-11-15(20)18(8-2-6-16)9-3-7-17/h4-5,10H,2-3,8-9,11H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide?
N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 316.32 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 31880497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).