[(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol

C52H56N4O10 — CID 162177587

IUPAC[(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol
SMILESNCc1cccc2ccccc12.O=C(NCc1cccc2ccccc12)OC1/C=C\CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C20H23NO2.C15H17NO5.C11H11N.C6H5NO3/c22-20(23-18-12-4-2-1-3-5-13-18)21-15-17-11-8-10-16-9-6-7-14-19(16)17;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-6-3-1-5(2-4-6)7(9)10/h4,6-12,14,18H,1-3,5,13,15H2,(H,21,22);4,6,8-11,13H,1-3,5,7H2;1-7H,8,12H2;1-4,8H/b12-4-;6-4-;;
InChIKeyZOPACVHFNXQVML-AJCHRFMSSA-N
MW897.04 g/mol
LogP12.55
Rot. Bonds8

About [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol

[(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol (PubChem CID 162177587) has the molecular formula C52H56N4O10 and a molecular weight of 897.04 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol
PubChem CID162177587
Molecular FormulaC52H56N4O10
Molecular Weight897.04 g/mol
Exact Mass896.40
IUPAC Name[(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol
SMILESNCc1cccc2ccccc12.O=C(NCc1cccc2ccccc12)OC1/C=C\CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C20H23NO2.C15H17NO5.C11H11N.C6H5NO3/c22-20(23-18-12-4-2-1-3-5-13-18)21-15-17-11-8-10-16-9-6-7-14-19(16)17;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-6-3-1-5(2-4-6)7(9)10/h4,6-12,14,18H,1-3,5,13,15H2,(H,21,22);4,6,8-11,13H,1-3,5,7H2;1-7H,8,12H2;1-4,8H/b12-4-;6-4-;;
InChIKeyZOPACVHFNXQVML-AJCHRFMSSA-N
XLogP12.55
TPSA206.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.04
LogP ≤ 512.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate
CID 167559076
[(2E)-cyclooct-2-en-1-yl]oxy-(naphthalen-1-ylmethylamino)methanol
CID 144632144
[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate
CID 159672943
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
CID 178033060
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
CID 172551586
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095
2-(cyclopentylamino)-N-(naphthalen-1-ylmethyl)-5-nitrobenzamide
CID 70067874
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
[(1S,2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 169450345
2-amino-N-(naphthalen-1-ylmethyl)acetamide
CID 62369786
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol (CID 162177587) is [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol is NCc1cccc2ccccc12.O=C(NCc1cccc2ccccc12)OC1/C=C\CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol?
The InChIKey is ZOPACVHFNXQVML-AJCHRFMSSA-N. The full InChI is InChI=1S/C20H23NO2.C15H17NO5.C11H11N.C6H5NO3/c22-20(23-18-12-4-2-1-3-5-13-18)21-15-17-11-8-10-16-9-6-7-14-19(16)17;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-6-3-1-5(2-4-6)7(9)10/h4,6-12,14,18H,1-3,5,13,15H2,(H,21,22);4,6,8-11,13H,1-3,5,7H2;1-7H,8,12H2;1-4,8H/b12-4-;6-4-;;.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol?
[(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol has a molecular weight of 897.04 g/mol, XLogP of 12.55, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] N-(naphthalen-1-ylmethyl)carbamate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;naphthalen-1-ylmethanamine;4-nitrophenol is sourced from PubChem (CID 162177587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).