tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate

C19H18BrClN2O2 — CID 87541353

IUPACtert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc2ccc(C#N)cc2c1)C(Br)C=CCl
InChIInChI=1S/C19H18BrClN2O2/c1-19(2,3)25-18(24)23(17(20)8-9-21)16-7-6-14-5-4-13(12-22)10-15(14)11-16/h4-11,17H,1-3H3
InChIKeyFKDWSKKKNDKVAI-UHFFFAOYSA-N
MW421.72 g/mol
LogP5.93
Rot. Bonds3

About tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate

tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate (PubChem CID 87541353) has the molecular formula C19H18BrClN2O2 and a molecular weight of 421.72 g/mol. Its IUPAC name is tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate
PubChem CID87541353
Molecular FormulaC19H18BrClN2O2
Molecular Weight421.72 g/mol
Exact Mass420.02
IUPAC Nametert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc2ccc(C#N)cc2c1)C(Br)C=CCl
InChIInChI=1S/C19H18BrClN2O2/c1-19(2,3)25-18(24)23(17(20)8-9-21)16-7-6-14-5-4-13(12-22)10-15(14)11-16/h4-11,17H,1-3H3
InChIKeyFKDWSKKKNDKVAI-UHFFFAOYSA-N
XLogP5.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.72
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate (CID 87541353) is tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate is CC(C)(C)OC(=O)N(c1ccc2ccc(C#N)cc2c1)C(Br)C=CCl.
What is the InChIKey of tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate?
The InChIKey is FKDWSKKKNDKVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O2/c1-19(2,3)25-18(24)23(17(20)8-9-21)16-7-6-14-5-4-13(12-22)10-15(14)11-16/h4-11,17H,1-3H3.
What are the key properties of tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate?
tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate has a molecular weight of 421.72 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate is sourced from PubChem (CID 87541353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).