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

C9H7BrClN3O — CID 164646019

IUPAC1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cnc(Cl)c(Br)c2=O)CC1
InChIInChI=1S/C9H7BrClN3O/c10-6-7(11)13-5-14(8(6)15)4-9(3-12)1-2-9/h5H,1-2,4H2
InChIKeyTXZXBTUFDWZJJT-UHFFFAOYSA-N
MW288.53 g/mol
LogP1.96
Rot. Bonds2

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

1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile (PubChem CID 164646019) has the molecular formula C9H7BrClN3O and a molecular weight of 288.53 g/mol. Its IUPAC name is 1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
PubChem CID164646019
Molecular FormulaC9H7BrClN3O
Molecular Weight288.53 g/mol
Exact Mass286.95
IUPAC Name1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cnc(Cl)c(Br)c2=O)CC1
InChIInChI=1S/C9H7BrClN3O/c10-6-7(11)13-5-14(8(6)15)4-9(3-12)1-2-9/h5H,1-2,4H2
InChIKeyTXZXBTUFDWZJJT-UHFFFAOYSA-N
XLogP1.96
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile (CID 164646019) is 1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile is N#CC1(Cn2cnc(Cl)c(Br)c2=O)CC1.
What is the InChIKey of 1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is TXZXBTUFDWZJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3O/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-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile?
1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 288.53 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-4-chloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164646019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).