5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide

C12H14BrClN2O — CID 102872640

IUPAC5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide
SMILESO=C(c1cncc(Br)c1)N(CCCl)C1CCC1
InChIInChI=1S/C12H14BrClN2O/c13-10-6-9(7-15-8-10)12(17)16(5-4-14)11-2-1-3-11/h6-8,11H,1-5H2
InChIKeyIFSSSBCBRQXGPB-UHFFFAOYSA-N
MW317.61 g/mol
LogP3.08
Rot. Bonds4

About 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide

5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide (PubChem CID 102872640) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide
PubChem CID102872640
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide
SMILESO=C(c1cncc(Br)c1)N(CCCl)C1CCC1
InChIInChI=1S/C12H14BrClN2O/c13-10-6-9(7-15-8-10)12(17)16(5-4-14)11-2-1-3-11/h6-8,11H,1-5H2
InChIKeyIFSSSBCBRQXGPB-UHFFFAOYSA-N
XLogP3.08
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-N-(2-chloroethyl)-N-cyclobutylbenzamide
CID 107975422
N-(2-chloroethyl)-N-cyclohexylpyrimidine-5-carboxamide
CID 102922692
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545
3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide
CID 63394655
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977
5-bromo-N-cyclohexyl-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 8834530
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391832
N-(2-chloroethyl)-N-cyclobutyl-3,5-dimethylbenzamide
CID 102872881
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
CID 102872550
3,5-dichloro-N-(2-chloroethyl)-N-cyclohexylbenzamide
CID 63391653
5-bromo-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 90610645
N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide
CID 102922719

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide (CID 102872640) is 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide is O=C(c1cncc(Br)c1)N(CCCl)C1CCC1.
What is the InChIKey of 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide?
The InChIKey is IFSSSBCBRQXGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c13-10-6-9(7-15-8-10)12(17)16(5-4-14)11-2-1-3-11/h6-8,11H,1-5H2.
What are the key properties of 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide?
5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide has a molecular weight of 317.61 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide is sourced from PubChem (CID 102872640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).