tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate

C16H21N3O5 — CID 141316192

IUPACtert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate
SMILESCCN(CCOc1cc([N+](=O)[O-])ccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O5/c1-5-18(15(20)24-16(2,3)4)8-9-23-14-10-13(19(21)22)7-6-12(14)11-17/h6-7,10H,5,8-9H2,1-4H3
InChIKeyLPEZCRHNARLZEC-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.10
Rot. Bonds6

About tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate

tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate (PubChem CID 141316192) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate
PubChem CID141316192
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nametert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate
SMILESCCN(CCOc1cc([N+](=O)[O-])ccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O5/c1-5-18(15(20)24-16(2,3)4)8-9-23-14-10-13(19(21)22)7-6-12(14)11-17/h6-7,10H,5,8-9H2,1-4H3
InChIKeyLPEZCRHNARLZEC-UHFFFAOYSA-N
XLogP3.10
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.10
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

tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895
2-(2-fluoroethoxy)-4-nitrobenzonitrile
CID 118262727
3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
CID 87516371
tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate
CID 146493437
2-but-3-enoxy-4-nitrobenzonitrile
CID 21075384
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
CID 155669783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate (CID 141316192) is tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate is CCN(CCOc1cc([N+](=O)[O-])ccc1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate?
The InChIKey is LPEZCRHNARLZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-5-18(15(20)24-16(2,3)4)8-9-23-14-10-13(19(21)22)7-6-12(14)11-17/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate?
tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate has a molecular weight of 335.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 141316192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).