tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate

C15H18N2O5 — CID 54364895

IUPACtert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
SMILESCC(C)(C)OC(=O)CCCOc1cc([N+](=O)[O-])ccc1C#N
InChIInChI=1S/C15H18N2O5/c1-15(2,3)22-14(18)5-4-8-21-13-9-12(17(19)20)7-6-11(13)10-16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyUPCIOOCAHLHMSM-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.97
Rot. Bonds6

About tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate

tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate (PubChem CID 54364895) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
PubChem CID54364895
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nametert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
SMILESCC(C)(C)OC(=O)CCCOc1cc([N+](=O)[O-])ccc1C#N
InChIInChI=1S/C15H18N2O5/c1-15(2,3)22-14(18)5-4-8-21-13-9-12(17(19)20)7-6-11(13)10-16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyUPCIOOCAHLHMSM-UHFFFAOYSA-N
XLogP2.97
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-cyano-5-nitrophenoxy)ethyl]-N-ethylcarbamate
CID 141316192
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
2-(2-fluoroethoxy)-4-nitrobenzonitrile
CID 118262727
2-but-3-enoxy-4-nitrobenzonitrile
CID 21075384
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate?
The IUPAC name of tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate (CID 54364895) is tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate.
What is the SMILES notation for tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate?
The canonical SMILES for tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate is CC(C)(C)OC(=O)CCCOc1cc([N+](=O)[O-])ccc1C#N.
What is the InChIKey of tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate?
The InChIKey is UPCIOOCAHLHMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-15(2,3)22-14(18)5-4-8-21-13-9-12(17(19)20)7-6-11(13)10-16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate?
tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate has a molecular weight of 306.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate is sourced from PubChem (CID 54364895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).