[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H13Cl2N3O4 — CID 2485082

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)NCc1ccccc1
InChIInChI=1S/C16H13Cl2N3O4/c17-11-6-7-12(18)20-14(11)15(23)25-9-13(22)21-16(24)19-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,21,22,24)
InChIKeyGIWRYBFBCWUHSH-UHFFFAOYSA-N
MW382.20 g/mol
LogP2.57
Rot. Bonds5

About [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2485082) has the molecular formula C16H13Cl2N3O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2485082
Molecular FormulaC16H13Cl2N3O4
Molecular Weight382.20 g/mol
Exact Mass381.03
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)NCc1ccccc1
InChIInChI=1S/C16H13Cl2N3O4/c17-11-6-7-12(18)20-14(11)15(23)25-9-13(22)21-16(24)19-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,21,22,24)
InChIKeyGIWRYBFBCWUHSH-UHFFFAOYSA-N
XLogP2.57
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485105
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485103
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2092965
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498868
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-iodobenzoate
CID 2509496
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593757
[2-(benzylcarbamoylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2122372
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2665914

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2485082) is [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is GIWRYBFBCWUHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4/c17-11-6-7-12(18)20-14(11)15(23)25-9-13(22)21-16(24)19-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,21,22,24).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 382.20 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2485082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).