2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide

C14H13ClN4O4 — CID 38930573

IUPAC2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN4O4/c15-11-3-4-13(12(9-11)19(21)22)23-10-14(20)18(7-1-5-16)8-2-6-17/h3-4,9H,1-2,7-8,10H2
InChIKeyFOHIORGXLKRQGJ-UHFFFAOYSA-N
MW336.74 g/mol
LogP2.28
Rot. Bonds8

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

2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 38930573) has the molecular formula C14H13ClN4O4 and a molecular weight of 336.74 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide
PubChem CID38930573
Molecular FormulaC14H13ClN4O4
Molecular Weight336.74 g/mol
Exact Mass336.06
IUPAC Name2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN4O4/c15-11-3-4-13(12(9-11)19(21)22)23-10-14(20)18(7-1-5-16)8-2-6-17/h3-4,9H,1-2,7-8,10H2
InChIKeyFOHIORGXLKRQGJ-UHFFFAOYSA-N
XLogP2.28
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 52.28
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'}

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Related Compounds

N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 87018691
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-ethylacetamide
CID 87018263
2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880497
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide
CID 32698814
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7846208
2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 27267674
N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
CID 103201685
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide (CID 38930573) is 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide is N#CCCN(CCC#N)C(=O)COc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is FOHIORGXLKRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O4/c15-11-3-4-13(12(9-11)19(21)22)23-10-14(20)18(7-1-5-16)8-2-6-17/h3-4,9H,1-2,7-8,10H2.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide?
2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 336.74 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 38930573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).