4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride

C12H14Cl2N4O2 — CID 54306600

IUPAC4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride
SMILESN#CCC(CCC(=O)Cl)/N=N/C(CC#N)CCC(=O)Cl
InChIInChI=1S/C12H14Cl2N4O2/c13-11(19)3-1-9(5-7-15)17-18-10(6-8-16)2-4-12(14)20/h9-10H,1-6H2/b18-17+
InChIKeySHYREOOEGRSOQQ-ISLYRVAYSA-N
MW317.18 g/mol
LogP3.09
Rot. Bonds10

About 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride

4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride (PubChem CID 54306600) has the molecular formula C12H14Cl2N4O2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride.

Molecular Properties

Compound Name4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride
PubChem CID54306600
Molecular FormulaC12H14Cl2N4O2
Molecular Weight317.18 g/mol
Exact Mass316.05
IUPAC Name4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride
SMILESN#CCC(CCC(=O)Cl)/N=N/C(CC#N)CCC(=O)Cl
InChIInChI=1S/C12H14Cl2N4O2/c13-11(19)3-1-9(5-7-15)17-18-10(6-8-16)2-4-12(14)20/h9-10H,1-6H2/b18-17+
InChIKeySHYREOOEGRSOQQ-ISLYRVAYSA-N
XLogP3.09
TPSA106.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride?
The IUPAC name of 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride (CID 54306600) is 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride.
What is the SMILES notation for 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride?
The canonical SMILES for 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride is N#CCC(CCC(=O)Cl)/N=N/C(CC#N)CCC(=O)Cl.
What is the InChIKey of 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride?
The InChIKey is SHYREOOEGRSOQQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O2/c13-11(19)3-1-9(5-7-15)17-18-10(6-8-16)2-4-12(14)20/h9-10H,1-6H2/b18-17+.
What are the key properties of 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride?
4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride has a molecular weight of 317.18 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride is sourced from PubChem (CID 54306600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).