tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate

C18H25N3O5 — CID 66747127

IUPACtert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCOc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C18H25N3O5/c1-18(2,3)26-17(22)20-11-6-4-5-7-12-25-16-10-8-9-15(21(23)24)14(16)13-19/h8-10H,4-7,11-12H2,1-3H3,(H,20,22)
InChIKeyOXPKKEWXORURCX-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.93
Rot. Bonds9

About tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate

tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate (PubChem CID 66747127) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
PubChem CID66747127
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nametert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCOc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C18H25N3O5/c1-18(2,3)26-17(22)20-11-6-4-5-7-12-25-16-10-8-9-15(21(23)24)14(16)13-19/h8-10H,4-7,11-12H2,1-3H3,(H,20,22)
InChIKeyOXPKKEWXORURCX-UHFFFAOYSA-N
XLogP3.93
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
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

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CID 68842090
2-hexoxy-6-nitrobenzonitrile
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tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
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tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
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[1-[6-(3-amino-2-cyanophenoxy)hexylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 66746064
tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid
CID 90342946
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate (CID 66747127) is tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCOc1cccc([N+](=O)[O-])c1C#N.
What is the InChIKey of tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate?
The InChIKey is OXPKKEWXORURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-18(2,3)26-17(22)20-11-6-4-5-7-12-25-16-10-8-9-15(21(23)24)14(16)13-19/h8-10H,4-7,11-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate?
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate has a molecular weight of 363.41 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate is sourced from PubChem (CID 66747127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).