(6-chloro-3-pyridinyl)methyl cyanate

C7H5ClN2O — CID 171428640

IUPAC(6-chloro-3-pyridinyl)methyl cyanate
SMILESN#COCc1ccc(Cl)nc1
InChIInChI=1S/C7H5ClN2O/c8-7-2-1-6(3-10-7)4-11-5-9/h1-3H,4H2
InChIKeyADQVGTLAPMOCIO-UHFFFAOYSA-N
MW168.58 g/mol
LogP1.73
Rot. Bonds2

About (6-chloro-3-pyridinyl)methyl cyanate

(6-chloro-3-pyridinyl)methyl cyanate (PubChem CID 171428640) has the molecular formula C7H5ClN2O and a molecular weight of 168.58 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl cyanate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl cyanate
PubChem CID171428640
Molecular FormulaC7H5ClN2O
Molecular Weight168.58 g/mol
Exact Mass168.01
IUPAC Name(6-chloro-3-pyridinyl)methyl cyanate
SMILESN#COCc1ccc(Cl)nc1
InChIInChI=1S/C7H5ClN2O/c8-7-2-1-6(3-10-7)4-11-5-9/h1-3H,4H2
InChIKeyADQVGTLAPMOCIO-UHFFFAOYSA-N
XLogP1.73
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(methoxymethyl)pyridine
CID 19010921
3-[(6-chloro-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566677
2-chloro-5-[(2,6-dichlorophenoxy)methyl]pyridine
CID 54920974
4-[(6-chloro-3-pyridinyl)methoxy]aniline
CID 20537895
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
2-chloro-5-(iodomethyl)pyridine
CID 11149463
2-[(6-chloro-3-pyridinyl)methoxyamino]-2-cyanoacetamide
CID 146298754
2-chloro-5-(pyridin-2-yloxymethyl)pyridine
CID 131560661
2-chloro-5-[(2-iodophenoxy)methyl]pyridine
CID 43428206
5-[(4-tert-butylphenoxy)methyl]-2-chloropyridine
CID 28537518
2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile
CID 162181529
2-chloro-5-(heptoxymethyl)pyridine
CID 43128041

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl cyanate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl cyanate (CID 171428640) is (6-chloro-3-pyridinyl)methyl cyanate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl cyanate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl cyanate is N#COCc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl cyanate?
The InChIKey is ADQVGTLAPMOCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O/c8-7-2-1-6(3-10-7)4-11-5-9/h1-3H,4H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl cyanate?
(6-chloro-3-pyridinyl)methyl cyanate has a molecular weight of 168.58 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl cyanate is sourced from PubChem (CID 171428640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).