5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine

C13H7BrCl2N2 — CID 21354222

IUPAC5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine
SMILES[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H7BrCl2N2/c1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16/h2-7,13H
InChIKeyFSVQPVMBBYCOJV-UHFFFAOYSA-N
MW342.02 g/mol
LogP5.16
Rot. Bonds2

About 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine

5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine (PubChem CID 21354222) has the molecular formula C13H7BrCl2N2 and a molecular weight of 342.02 g/mol. Its IUPAC name is 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine
PubChem CID21354222
Molecular FormulaC13H7BrCl2N2
Molecular Weight342.02 g/mol
Exact Mass339.92
IUPAC Name5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine
SMILES[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H7BrCl2N2/c1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16/h2-7,13H
InChIKeyFSVQPVMBBYCOJV-UHFFFAOYSA-N
XLogP5.16
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.02
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-pyridinyl)-(2,3-dichlorophenyl)methanamine
CID 113398377
(5-bromo-2-pyridinyl)-(7-chloro-1-benzofuran-2-yl)methanol
CID 114724758
[(5-bromo-2-pyridinyl)-(7-chloro-1-benzofuran-2-yl)methyl]hydrazine
CID 105267826
5-bromo-2-[2-chloro-1-(2,4-dichlorophenyl)ethyl]pyridine
CID 143396653
N-[1-(5-bromo-2-pyridinyl)-2-(2,3-dichlorophenyl)ethyl]propan-1-amine
CID 107309029
1-(5-bromo-2-pyridinyl)ethanol
CID 42614288
(5-bromo-2-pyridinyl)-(2,5-dichlorophenyl)methanamine
CID 115606070
1-(5-bromo-2-pyridinyl)-2-(3,4-dichlorophenyl)ethanol
CID 113393945
(5-bromo-2-pyridinyl)-pyrimidin-2-ylmethanol
CID 171846031
(5-bromo-2-pyridinyl)-phenylmethanol
CID 10587663
[(1S)-1-(5-bromo-2-pyridinyl)ethyl]azanium chloride
CID 89251860
5-bromo-2-(5-bromo-2-pyridinyl)pyridine
CID 10903103

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine?
The IUPAC name of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine (CID 21354222) is 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine.
What is the SMILES notation for 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine?
The canonical SMILES for 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine is [C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.
What is the InChIKey of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine?
The InChIKey is FSVQPVMBBYCOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2/c1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16/h2-7,13H.
What are the key properties of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine?
5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine has a molecular weight of 342.02 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine is sourced from PubChem (CID 21354222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).