tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate

C20H21BrN2O2 — CID 162527364

IUPACtert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate
SMILESC=C(C#N)CN(C(=O)OC(C)(C)C)c1c(C)ccc2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O2/c1-13(11-22)12-23(19(24)25-20(3,4)5)18-14(2)6-7-15-8-9-16(21)10-17(15)18/h6-10H,1,12H2,2-5H3
InChIKeyYUXIVHPGOLPACO-UHFFFAOYSA-N
MW401.30 g/mol
LogP5.73
Rot. Bonds3

About tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate

tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate (PubChem CID 162527364) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate
PubChem CID162527364
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Nametert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate
SMILESC=C(C#N)CN(C(=O)OC(C)(C)C)c1c(C)ccc2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O2/c1-13(11-22)12-23(19(24)25-20(3,4)5)18-14(2)6-7-15-8-9-16(21)10-17(15)18/h6-10H,1,12H2,2-5H3
InChIKeyYUXIVHPGOLPACO-UHFFFAOYSA-N
XLogP5.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate (CID 162527364) is tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate is C=C(C#N)CN(C(=O)OC(C)(C)C)c1c(C)ccc2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate?
The InChIKey is YUXIVHPGOLPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-13(11-22)12-23(19(24)25-20(3,4)5)18-14(2)6-7-15-8-9-16(21)10-17(15)18/h6-10H,1,12H2,2-5H3.
What are the key properties of tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate?
tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate has a molecular weight of 401.30 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate is sourced from PubChem (CID 162527364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).