6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one

C11H14ClIN2O — CID 107010013

IUPAC6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one
SMILESC=CCCCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C11H14ClIN2O/c1-2-3-4-5-6-7-15-8-14-10(12)9(13)11(15)16/h2,8H,1,3-7H2
InChIKeyYUPCQDJIRIUOMN-UHFFFAOYSA-N
MW352.60 g/mol
LogP3.25
Rot. Bonds6

About 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one

6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one (PubChem CID 107010013) has the molecular formula C11H14ClIN2O and a molecular weight of 352.60 g/mol. Its IUPAC name is 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one
PubChem CID107010013
Molecular FormulaC11H14ClIN2O
Molecular Weight352.60 g/mol
Exact Mass351.98
IUPAC Name6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one
SMILESC=CCCCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C11H14ClIN2O/c1-2-3-4-5-6-7-15-8-14-10(12)9(13)11(15)16/h2,8H,1,3-7H2
InChIKeyYUPCQDJIRIUOMN-UHFFFAOYSA-N
XLogP3.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Iodo-3-pent-4-enylpyrimidin-4-one
CID 66308854
3-Hept-6-enyl-5-iodopyrimidin-4-one
CID 107009988
3-Hept-6-enyl-5-iodo-6-methylpyrimidin-4-one
CID 107009989
6-Chloro-3-hept-6-enyl-2-methylpyrimidin-4-one
CID 107010008
6-Chloro-3-hept-6-enylpyrimidin-4-one
CID 107010009
5,6-Dichloro-3-hept-6-enylpyrimidin-4-one
CID 107010011
5-Bromo-6-chloro-3-hept-6-enylpyrimidin-4-one
CID 107010012
3-But-3-enyl-6-chloropyrimidin-4-one
CID 114582142
6-Chloro-3-pent-4-enylpyrimidin-4-one
CID 114582188
5,6-Dichloro-3-pent-4-enylpyrimidin-4-one
CID 114583057
6-Chloro-5-iodo-3-pentylpyrimidin-4-one
CID 114583754
3-But-3-en-2-yl-6-chloro-5-iodopyrimidin-4-one
CID 114583776

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one (CID 107010013) is 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one is C=CCCCCCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one?
The InChIKey is YUPCQDJIRIUOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClIN2O/c1-2-3-4-5-6-7-15-8-14-10(12)9(13)11(15)16/h2,8H,1,3-7H2.
What are the key properties of 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one?
6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one has a molecular weight of 352.60 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hept-6-enyl-5-iodopyrimidin-4-one is sourced from PubChem (CID 107010013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).