N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide

C12H14BrClN2O — CID 80673422

IUPACN-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide
SMILESCN(CC1CC(Br)C1)C(=O)c1ccncc1Cl
InChIInChI=1S/C12H14BrClN2O/c1-16(7-8-4-9(13)5-8)12(17)10-2-3-15-6-11(10)14/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyDEJCSYBQOFHKTA-UHFFFAOYSA-N
MW317.61 g/mol
LogP2.98
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide

N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide (PubChem CID 80673422) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide
PubChem CID80673422
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC NameN-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide
SMILESCN(CC1CC(Br)C1)C(=O)c1ccncc1Cl
InChIInChI=1S/C12H14BrClN2O/c1-16(7-8-4-9(13)5-8)12(17)10-2-3-15-6-11(10)14/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyDEJCSYBQOFHKTA-UHFFFAOYSA-N
XLogP2.98
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 52.98
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

N-[(3-chlorocyclobutyl)methyl]-3-methoxy-N-methylpyridine-4-carboxamide
CID 105064491
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623
N-[(3-bromocyclobutyl)methyl]-5-chloro-N-methylpyridine-2-carboxamide
CID 80677048
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]pyridine-3-carboxamide
CID 81233422
3-chloro-N-methyl-N-[2-(methylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 66464024
3-chloro-N-[(4-ethylphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 66482539
3-chloro-N-(cyclopropylmethyl)-N-propylpyridine-4-carboxamide
CID 66482927
3-chloro-N-[2-(diethylamino)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 66484898
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
N-[(3-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
CID 106133233
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
N-(cyclohexylmethyl)-3-hydroxy-N-methylpyridine-4-carboxamide
CID 80707237

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide (CID 80673422) is N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide is CN(CC1CC(Br)C1)C(=O)c1ccncc1Cl.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide?
The InChIKey is DEJCSYBQOFHKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-16(7-8-4-9(13)5-8)12(17)10-2-3-15-6-11(10)14/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide?
N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide has a molecular weight of 317.61 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-3-chloro-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 80673422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).