4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine

C14H11ClN2O — CID 82044850

IUPAC4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine
SMILESO=C=NC(Cc1ccncc1)c1cccc(Cl)c1
InChIInChI=1S/C14H11ClN2O/c15-13-3-1-2-12(9-13)14(17-10-18)8-11-4-6-16-7-5-11/h1-7,9,14H,8H2
InChIKeyKFCPVEGRFJOMLX-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.35
Rot. Bonds4

About 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine

4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine (PubChem CID 82044850) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine
PubChem CID82044850
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine
SMILESO=C=NC(Cc1ccncc1)c1cccc(Cl)c1
InChIInChI=1S/C14H11ClN2O/c15-13-3-1-2-12(9-13)14(17-10-18)8-11-4-6-16-7-5-11/h1-7,9,14H,8H2
InChIKeyKFCPVEGRFJOMLX-UHFFFAOYSA-N
XLogP3.35
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-3-pyridin-4-ylpropanenitrile
CID 82085002
4-[3-(3-chlorophenyl)propyl]pyridine
CID 19783328
1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
CID 82044468
4-[2-bromo-2-(3,5-dichlorophenyl)ethyl]pyridine
CID 66452456
2-(3-chlorophenyl)-2-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]acetamide
CID 142791990
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene
CID 91804158
(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
CID 92764459
3-[1-chloro-2-(3-chlorophenyl)ethyl]pyridine
CID 63016855
3-[1-bromo-2-(3-chlorophenyl)ethyl]pyridine
CID 63018759
1-[1-bromo-2-(4-chlorophenyl)ethyl]-3-chlorobenzene
CID 63543130
N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725998

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine?
The IUPAC name of 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine (CID 82044850) is 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine?
The canonical SMILES for 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine is O=C=NC(Cc1ccncc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine?
The InChIKey is KFCPVEGRFJOMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-13-3-1-2-12(9-13)14(17-10-18)8-11-4-6-16-7-5-11/h1-7,9,14H,8H2.
What are the key properties of 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine?
4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine has a molecular weight of 258.71 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-2-isocyanatoethyl]pyridine is sourced from PubChem (CID 82044850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).