1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile

C9H7Cl2N3O — CID 164646018

IUPAC1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cnc(Cl)c(Cl)c2=O)CC1
InChIInChI=1S/C9H7Cl2N3O/c10-6-7(11)13-5-14(8(6)15)4-9(3-12)1-2-9/h5H,1-2,4H2
InChIKeyWAOKANREYMVMMU-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.85
Rot. Bonds2

About 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile

1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile (PubChem CID 164646018) has the molecular formula C9H7Cl2N3O and a molecular weight of 244.08 g/mol. Its IUPAC name is 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
PubChem CID164646018
Molecular FormulaC9H7Cl2N3O
Molecular Weight244.08 g/mol
Exact Mass243.00
IUPAC Name1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cnc(Cl)c(Cl)c2=O)CC1
InChIInChI=1S/C9H7Cl2N3O/c10-6-7(11)13-5-14(8(6)15)4-9(3-12)1-2-9/h5H,1-2,4H2
InChIKeyWAOKANREYMVMMU-UHFFFAOYSA-N
XLogP1.85
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile (CID 164646018) is 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile is N#CC1(Cn2cnc(Cl)c(Cl)c2=O)CC1.
What is the InChIKey of 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is WAOKANREYMVMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O/c10-6-7(11)13-5-14(8(6)15)4-9(3-12)1-2-9/h5H,1-2,4H2.
What are the key properties of 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 244.08 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164646018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).