2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile

C22H19ClF2N4 — CID 162148029

IUPAC2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1CC(C#N)C1.Fc1cccnc1Cl.[C-]#[N+]C1(c2ncccc2F)CC(=C)C1
InChIInChI=1S/C11H9FN2.C6H7N.C5H3ClFN/c1-8-6-11(7-8,13-2)10-9(12)4-3-5-14-10;1-5-2-6(3-5)4-7;6-5-4(7)2-1-3-8-5/h3-5H,1,6-7H2;6H,1-3H2;1-3H
InChIKeyZKVCDPLLGLWELT-UHFFFAOYSA-N
MW412.87 g/mol
LogP6.04
Rot. Bonds1

About 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile

2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile (PubChem CID 162148029) has the molecular formula C22H19ClF2N4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile.

Molecular Properties

Compound Name2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile
PubChem CID162148029
Molecular FormulaC22H19ClF2N4
Molecular Weight412.87 g/mol
Exact Mass412.13
IUPAC Name2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1CC(C#N)C1.Fc1cccnc1Cl.[C-]#[N+]C1(c2ncccc2F)CC(=C)C1
InChIInChI=1S/C11H9FN2.C6H7N.C5H3ClFN/c1-8-6-11(7-8,13-2)10-9(12)4-3-5-14-10;1-5-2-6(3-5)4-7;6-5-4(7)2-1-3-8-5/h3-5H,1,6-7H2;6H,1-3H2;1-3H
InChIKeyZKVCDPLLGLWELT-UHFFFAOYSA-N
XLogP6.04
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile?
The IUPAC name of 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile (CID 162148029) is 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile.
What is the SMILES notation for 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile?
The canonical SMILES for 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile is C=C1CC(C#N)C1.Fc1cccnc1Cl.[C-]#[N+]C1(c2ncccc2F)CC(=C)C1.
What is the InChIKey of 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile?
The InChIKey is ZKVCDPLLGLWELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2.C6H7N.C5H3ClFN/c1-8-6-11(7-8,13-2)10-9(12)4-3-5-14-10;1-5-2-6(3-5)4-7;6-5-4(7)2-1-3-8-5/h3-5H,1,6-7H2;6H,1-3H2;1-3H.
What are the key properties of 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile?
2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile has a molecular weight of 412.87 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoropyridine;3-fluoro-2-(1-isocyano-3-methylidenecyclobutyl)pyridine;3-methylidenecyclobutane-1-carbonitrile is sourced from PubChem (CID 162148029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).