1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile

C11H11BrN2O — CID 130561273

IUPAC1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile
SMILESN#Cc1ccc(=O)n(CC2(CBr)CC2)c1
InChIInChI=1S/C11H11BrN2O/c12-7-11(3-4-11)8-14-6-9(5-13)1-2-10(14)15/h1-2,6H,3-4,7-8H2
InChIKeyUBRQFZSWNMJQPR-UHFFFAOYSA-N
MW267.13 g/mol
LogP1.90
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile

1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile (PubChem CID 130561273) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile
PubChem CID130561273
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile
SMILESN#Cc1ccc(=O)n(CC2(CBr)CC2)c1
InChIInChI=1S/C11H11BrN2O/c12-7-11(3-4-11)8-14-6-9(5-13)1-2-10(14)15/h1-2,6H,3-4,7-8H2
InChIKeyUBRQFZSWNMJQPR-UHFFFAOYSA-N
XLogP1.90
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile (CID 130561273) is 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile is N#Cc1ccc(=O)n(CC2(CBr)CC2)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile?
The InChIKey is UBRQFZSWNMJQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c12-7-11(3-4-11)8-14-6-9(5-13)1-2-10(14)15/h1-2,6H,3-4,7-8H2.
What are the key properties of 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile?
1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile has a molecular weight of 267.13 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopropyl]methyl]-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 130561273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).