N,N-bis[(4-nitrophenoxy)methyl]acetamide

C16H15N3O7 — CID 4167536

IUPACN,N-bis[(4-nitrophenoxy)methyl]acetamide
SMILESCC(=O)N(COc1ccc([N+](=O)[O-])cc1)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O7/c1-12(20)17(10-25-15-6-2-13(3-7-15)18(21)22)11-26-16-8-4-14(5-9-16)19(23)24/h2-9H,10-11H2,1H3
InChIKeyZONNCSOOLAQRTB-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.72
Rot. Bonds8

About N,N-bis[(4-nitrophenoxy)methyl]acetamide

N,N-bis[(4-nitrophenoxy)methyl]acetamide (PubChem CID 4167536) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is N,N-bis[(4-nitrophenoxy)methyl]acetamide.

Molecular Properties

Compound NameN,N-bis[(4-nitrophenoxy)methyl]acetamide
PubChem CID4167536
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC NameN,N-bis[(4-nitrophenoxy)methyl]acetamide
SMILESCC(=O)N(COc1ccc([N+](=O)[O-])cc1)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O7/c1-12(20)17(10-25-15-6-2-13(3-7-15)18(21)22)11-26-16-8-4-14(5-9-16)19(23)24/h2-9H,10-11H2,1H3
InChIKeyZONNCSOOLAQRTB-UHFFFAOYSA-N
XLogP2.72
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-bis[(4-nitrophenoxy)methyl]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

N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
3-(4-nitrophenoxy)propanoate
CID 6993075
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
N-ethyl-N-(2-hydroxyethyl)-2-(4-nitrophenoxy)acetamide
CID 60655198
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
(4-nitrophenyl) ethaneperoxoate
CID 14923215
N-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-nitrophenoxy)methyl]acetamide?
The IUPAC name of N,N-bis[(4-nitrophenoxy)methyl]acetamide (CID 4167536) is N,N-bis[(4-nitrophenoxy)methyl]acetamide.
What is the SMILES notation for N,N-bis[(4-nitrophenoxy)methyl]acetamide?
The canonical SMILES for N,N-bis[(4-nitrophenoxy)methyl]acetamide is CC(=O)N(COc1ccc([N+](=O)[O-])cc1)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N-bis[(4-nitrophenoxy)methyl]acetamide?
The InChIKey is ZONNCSOOLAQRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-12(20)17(10-25-15-6-2-13(3-7-15)18(21)22)11-26-16-8-4-14(5-9-16)19(23)24/h2-9H,10-11H2,1H3.
What are the key properties of N,N-bis[(4-nitrophenoxy)methyl]acetamide?
N,N-bis[(4-nitrophenoxy)methyl]acetamide has a molecular weight of 361.31 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-nitrophenoxy)methyl]acetamide is sourced from PubChem (CID 4167536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).