1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile

C9H7ClIN3O — CID 164646020

IUPAC1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cnc(Cl)c(I)c2=O)CC1
InChIInChI=1S/C9H7ClIN3O/c10-7-6(11)8(15)14(5-13-7)4-9(3-12)1-2-9/h5H,1-2,4H2
InChIKeyPMXZBJRYNSRDFP-UHFFFAOYSA-N
MW335.53 g/mol
LogP1.81
Rot. Bonds2

About 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile

1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile (PubChem CID 164646020) has the molecular formula C9H7ClIN3O and a molecular weight of 335.53 g/mol. Its IUPAC name is 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
PubChem CID164646020
Molecular FormulaC9H7ClIN3O
Molecular Weight335.53 g/mol
Exact Mass334.93
IUPAC Name1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cnc(Cl)c(I)c2=O)CC1
InChIInChI=1S/C9H7ClIN3O/c10-7-6(11)8(15)14(5-13-7)4-9(3-12)1-2-9/h5H,1-2,4H2
InChIKeyPMXZBJRYNSRDFP-UHFFFAOYSA-N
XLogP1.81
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 51.81
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 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile (CID 164646020) is 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile is N#CC1(Cn2cnc(Cl)c(I)c2=O)CC1.
What is the InChIKey of 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is PMXZBJRYNSRDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN3O/c10-7-6(11)8(15)14(5-13-7)4-9(3-12)1-2-9/h5H,1-2,4H2.
What are the key properties of 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 335.53 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-5-iodo-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164646020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).