(2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate

C11H12Cl2N2O3 — CID 57114957

IUPAC(2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(C=O)cc(Cl)nc1Cl
InChIInChI=1S/C11H12Cl2N2O3/c1-3-15(4-2)11(17)18-9-7(6-16)5-8(12)14-10(9)13/h5-6H,3-4H2,1-2H3
InChIKeyIUDLRCUBJGJWNC-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.04
Rot. Bonds4

About (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate

(2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate (PubChem CID 57114957) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate
PubChem CID57114957
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name(2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(C=O)cc(Cl)nc1Cl
InChIInChI=1S/C11H12Cl2N2O3/c1-3-15(4-2)11(17)18-9-7(6-16)5-8(12)14-10(9)13/h5-6H,3-4H2,1-2H3
InChIKeyIUDLRCUBJGJWNC-UHFFFAOYSA-N
XLogP3.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate?
The IUPAC name of (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate (CID 57114957) is (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate.
What is the SMILES notation for (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate?
The canonical SMILES for (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c(C=O)cc(Cl)nc1Cl.
What is the InChIKey of (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate?
The InChIKey is IUDLRCUBJGJWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c1-3-15(4-2)11(17)18-9-7(6-16)5-8(12)14-10(9)13/h5-6H,3-4H2,1-2H3.
What are the key properties of (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate?
(2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate has a molecular weight of 291.13 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-formyl-3-pyridinyl) N,N-diethylcarbamate is sourced from PubChem (CID 57114957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).