1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate

C70H80N8O12 — CID 161176153

IUPAC1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)OC(C)c1cccc2cccc(C#N)c12.CC(C)CNC(=O)OC(C)c1cccc2cccc([N+](=O)[O-])c12.CCCCNC(=O)OC(C)c1cccc2cccc(C#N)c12.CCCCNC(=O)OC(C)c1cccc2cccc([N+](=O)[O-])c12
InChIInChI=1S/2C18H20N2O2.2C17H20N2O4/c1-12(2)11-20-18(21)22-13(3)16-9-5-7-14-6-4-8-15(10-19)17(14)16;1-3-4-11-20-18(21)22-13(2)16-10-6-8-14-7-5-9-15(12-19)17(14)16;1-11(2)10-18-17(20)23-12(3)14-8-4-6-13-7-5-9-15(16(13)14)19(21)22;1-3-4-11-18-17(20)23-12(2)14-9-5-7-13-8-6-10-15(16(13)14)19(21)22/h4-9,12-13H,11H2,1-3H3,(H,20,21);5-10,13H,3-4,11H2,1-2H3,(H,20,21);4-9,11-12H,10H2,1-3H3,(H,18,20);5-10,12H,3-4,11H2,1-2H3,(H,18,20)
InChIKeyURVKWEZYIQMFDK-UHFFFAOYSA-N
MW1225.45 g/mol
LogP16.98
Rot. Bonds20

About 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate

1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate (PubChem CID 161176153) has the molecular formula C70H80N8O12 and a molecular weight of 1225.45 g/mol. Its IUPAC name is 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate
PubChem CID161176153
Molecular FormulaC70H80N8O12
Molecular Weight1225.45 g/mol
Exact Mass1224.59
IUPAC Name1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)OC(C)c1cccc2cccc(C#N)c12.CC(C)CNC(=O)OC(C)c1cccc2cccc([N+](=O)[O-])c12.CCCCNC(=O)OC(C)c1cccc2cccc(C#N)c12.CCCCNC(=O)OC(C)c1cccc2cccc([N+](=O)[O-])c12
InChIInChI=1S/2C18H20N2O2.2C17H20N2O4/c1-12(2)11-20-18(21)22-13(3)16-9-5-7-14-6-4-8-15(10-19)17(14)16;1-3-4-11-20-18(21)22-13(2)16-10-6-8-14-7-5-9-15(12-19)17(14)16;1-11(2)10-18-17(20)23-12(3)14-8-4-6-13-7-5-9-15(16(13)14)19(21)22;1-3-4-11-18-17(20)23-12(2)14-9-5-7-13-8-6-10-15(16(13)14)19(21)22/h4-9,12-13H,11H2,1-3H3,(H,20,21);5-10,13H,3-4,11H2,1-2H3,(H,20,21);4-9,11-12H,10H2,1-3H3,(H,18,20);5-10,12H,3-4,11H2,1-2H3,(H,18,20)
InChIKeyURVKWEZYIQMFDK-UHFFFAOYSA-N
XLogP16.98
TPSA287.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.45
LogP ≤ 516.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate with MolForge

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Related Compounds

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CID 163233016
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ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565

Frequently Asked Questions

What is the IUPAC name of 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate?
The IUPAC name of 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate (CID 161176153) is 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate.
What is the SMILES notation for 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate?
The canonical SMILES for 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate is CC(C)CNC(=O)OC(C)c1cccc2cccc(C#N)c12.CC(C)CNC(=O)OC(C)c1cccc2cccc([N+](=O)[O-])c12.CCCCNC(=O)OC(C)c1cccc2cccc(C#N)c12.CCCCNC(=O)OC(C)c1cccc2cccc([N+](=O)[O-])c12.
What is the InChIKey of 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate?
The InChIKey is URVKWEZYIQMFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N2O2.2C17H20N2O4/c1-12(2)11-20-18(21)22-13(3)16-9-5-7-14-6-4-8-15(10-19)17(14)16;1-3-4-11-20-18(21)22-13(2)16-10-6-8-14-7-5-9-15(12-19)17(14)16;1-11(2)10-18-17(20)23-12(3)14-8-4-6-13-7-5-9-15(16(13)14)19(21)22;1-3-4-11-18-17(20)23-12(2)14-9-5-7-13-8-6-10-15(16(13)14)19(21)22/h4-9,12-13H,11H2,1-3H3,(H,20,21);5-10,13H,3-4,11H2,1-2H3,(H,20,21);4-9,11-12H,10H2,1-3H3,(H,18,20);5-10,12H,3-4,11H2,1-2H3,(H,18,20).
What are the key properties of 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate?
1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate has a molecular weight of 1225.45 g/mol, XLogP of 16.98, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 161176153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).