cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate

C12H11ClN2O2 — CID 168979760

IUPACcyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate
SMILESO=C(Nc1ccnc(Cl)c1)OC1=CCCC=C1
InChIInChI=1S/C12H11ClN2O2/c13-11-8-9(6-7-14-11)15-12(16)17-10-4-2-1-3-5-10/h2,4-8H,1,3H2,(H,14,15,16)
InChIKeyVJIFXPCPCDFLFG-UHFFFAOYSA-N
MW250.69 g/mol
LogP3.52
Rot. Bonds2

About cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate

cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate (PubChem CID 168979760) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate
PubChem CID168979760
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Namecyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate
SMILESO=C(Nc1ccnc(Cl)c1)OC1=CCCC=C1
InChIInChI=1S/C12H11ClN2O2/c13-11-8-9(6-7-14-11)15-12(16)17-10-4-2-1-3-5-10/h2,4-8H,1,3H2,(H,14,15,16)
InChIKeyVJIFXPCPCDFLFG-UHFFFAOYSA-N
XLogP3.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate?
The IUPAC name of cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate (CID 168979760) is cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate is O=C(Nc1ccnc(Cl)c1)OC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate?
The InChIKey is VJIFXPCPCDFLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-11-8-9(6-7-14-11)15-12(16)17-10-4-2-1-3-5-10/h2,4-8H,1,3H2,(H,14,15,16).
What are the key properties of cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate?
cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate has a molecular weight of 250.69 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl N-(2-chloro-4-pyridinyl)carbamate is sourced from PubChem (CID 168979760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).