methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate

C11H13ClN2O3 — CID 86817135

IUPACmethyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ncccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-17-10(16)6-2-5-9(15)14-11-8(12)4-3-7-13-11/h3-4,7H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyJKCPRYPDHGJARP-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.02
Rot. Bonds5

About methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate

methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate (PubChem CID 86817135) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate
PubChem CID86817135
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namemethyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ncccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-17-10(16)6-2-5-9(15)14-11-8(12)4-3-7-13-11/h3-4,7H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyJKCPRYPDHGJARP-UHFFFAOYSA-N
XLogP2.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate (CID 86817135) is methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate is COC(=O)CCCC(=O)Nc1ncccc1Cl.
What is the InChIKey of methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate?
The InChIKey is JKCPRYPDHGJARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-17-10(16)6-2-5-9(15)14-11-8(12)4-3-7-13-11/h3-4,7H,2,5-6H2,1H3,(H,13,14,15).
What are the key properties of methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate?
methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate has a molecular weight of 256.69 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-2-pyridinyl)amino]-5-oxopentanoate is sourced from PubChem (CID 86817135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).