tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate

C14H19BrN2O2 — CID 89398986

IUPACtert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate
SMILESC=C1C(NC(=O)OC(C)(C)C)=CC(Br)=CN1/C=C\C
InChIInChI=1S/C14H19BrN2O2/c1-6-7-17-9-11(15)8-12(10(17)2)16-13(18)19-14(3,4)5/h6-9H,2H2,1,3-5H3,(H,16,18)/b7-6-
InChIKeyFGHLVKWVJFZDAC-SREVYHEPSA-N
MW327.22 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate

tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate (PubChem CID 89398986) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate
PubChem CID89398986
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nametert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate
SMILESC=C1C(NC(=O)OC(C)(C)C)=CC(Br)=CN1/C=C\C
InChIInChI=1S/C14H19BrN2O2/c1-6-7-17-9-11(15)8-12(10(17)2)16-13(18)19-14(3,4)5/h6-9H,2H2,1,3-5H3,(H,16,18)/b7-6-
InChIKeyFGHLVKWVJFZDAC-SREVYHEPSA-N
XLogP3.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate (CID 89398986) is tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate is C=C1C(NC(=O)OC(C)(C)C)=CC(Br)=CN1/C=C\C.
What is the InChIKey of tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate?
The InChIKey is FGHLVKWVJFZDAC-SREVYHEPSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-6-7-17-9-11(15)8-12(10(17)2)16-13(18)19-14(3,4)5/h6-9H,2H2,1,3-5H3,(H,16,18)/b7-6-.
What are the key properties of tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate?
tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate has a molecular weight of 327.22 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-2-methylidene-1-[(Z)-prop-1-enyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 89398986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).