[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate

C16H12ClN3O3 — CID 4785222

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESCC(OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H12ClN3O3/c1-10(15(21)20-14-7-6-13(17)9-19-14)23-16(22)12-4-2-11(8-18)3-5-12/h2-7,9-10H,1H3,(H,19,20,21)
InChIKeyQOEXNRJAXWIUQV-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.79
Rot. Bonds4

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate (PubChem CID 4785222) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate
PubChem CID4785222
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESCC(OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H12ClN3O3/c1-10(15(21)20-14-7-6-13(17)9-19-14)23-16(22)12-4-2-11(8-18)3-5-12/h2-7,9-10H,1H3,(H,19,20,21)
InChIKeyQOEXNRJAXWIUQV-UHFFFAOYSA-N
XLogP2.79
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate with MolForge

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Related Compounds

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
2-[[[(5-Chloro-2-pyridinyl)amino]-oxomethyl]amino]benzoic acid methyl ester
CID 970084
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2102827
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2544883
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2636191
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-phenylacetate
CID 2477493
{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]carbamoyl}methyl naphthalene-2-carboxylate
CID 4143285
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4855756
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2520095
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2128296
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] benzoate
CID 2493718
[2-[(3,5-Dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625986

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate (CID 4785222) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate is CC(OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The InChIKey is QOEXNRJAXWIUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-10(15(21)20-14-7-6-13(17)9-19-14)23-16(22)12-4-2-11(8-18)3-5-12/h2-7,9-10H,1H3,(H,19,20,21).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate has a molecular weight of 329.74 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 4785222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).