tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate

C12H14ClNO2 — CID 91411013

IUPACtert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(Cl)nc1
InChIInChI=1S/C12H14ClNO2/c1-12(2,3)16-11(15)7-5-9-4-6-10(13)14-8-9/h4-8H,1-3H3
InChIKeyIQPIGJGLXGFGCP-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate

tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate (PubChem CID 91411013) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
PubChem CID91411013
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Nametert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(Cl)nc1
InChIInChI=1S/C12H14ClNO2/c1-12(2,3)16-11(15)7-5-9-4-6-10(13)14-8-9/h4-8H,1-3H3
InChIKeyIQPIGJGLXGFGCP-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate
CID 75077156
(Z)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 55267916
3-(6-chloro-3-pyridinyl)-N,N-dimethylprop-2-enamide
CID 87138561
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride
CID 126744440
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate (CID 91411013) is tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate?
The InChIKey is IQPIGJGLXGFGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(2,3)16-11(15)7-5-9-4-6-10(13)14-8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate?
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate has a molecular weight of 239.70 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 91411013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).