2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile

C10H9ClIN3O — CID 114583946

IUPAC2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(Cn2cnc(Cl)c(I)c2=O)CC1
InChIInChI=1S/C10H9ClIN3O/c11-8-7(12)9(16)15(6-14-8)5-10(1-2-10)3-4-13/h6H,1-3,5H2
InChIKeyKHEHQKNEMHZKMA-UHFFFAOYSA-N
MW349.56 g/mol
LogP2.20
Rot. Bonds3

About 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 114583946) has the molecular formula C10H9ClIN3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID114583946
Molecular FormulaC10H9ClIN3O
Molecular Weight349.56 g/mol
Exact Mass348.95
IUPAC Name2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(Cn2cnc(Cl)c(I)c2=O)CC1
InChIInChI=1S/C10H9ClIN3O/c11-8-7(12)9(16)15(6-14-8)5-10(1-2-10)3-4-13/h6H,1-3,5H2
InChIKeyKHEHQKNEMHZKMA-UHFFFAOYSA-N
XLogP2.20
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (CID 114583946) is 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is N#CCC1(Cn2cnc(Cl)c(I)c2=O)CC1.
What is the InChIKey of 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is KHEHQKNEMHZKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClIN3O/c11-8-7(12)9(16)15(6-14-8)5-10(1-2-10)3-4-13/h6H,1-3,5H2.
What are the key properties of 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 349.56 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 114583946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).