5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide

C12H12BrN3O2 — CID 166088133

IUPAC5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)NC2(C#N)CC2)ncc1CBr
InChIInChI=1S/C12H12BrN3O2/c1-18-10-4-9(15-6-8(10)5-13)11(17)16-12(7-14)2-3-12/h4,6H,2-3,5H2,1H3,(H,16,17)
InChIKeyYRUMTPCSAFESAV-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.77
Rot. Bonds4

About 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide

5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide (PubChem CID 166088133) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide
PubChem CID166088133
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)NC2(C#N)CC2)ncc1CBr
InChIInChI=1S/C12H12BrN3O2/c1-18-10-4-9(15-6-8(10)5-13)11(17)16-12(7-14)2-3-12/h4,6H,2-3,5H2,1H3,(H,16,17)
InChIKeyYRUMTPCSAFESAV-UHFFFAOYSA-N
XLogP1.77
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(1-cyanocyclobutyl)-5-ethylpyridine-2-carboxamide
CID 166087576
ethane;4-methoxy-5-[(2-methoxyethylamino)methyl]-N-methylpyridine-2-carboxamide
CID 171489496
N-(1-cyanocycloheptyl)-4-fluoro-3-methoxybenzamide
CID 81041266
N-(1-cyanocyclopropyl)pyridine-2-carboxamide
CID 160579083
2,5-dibromo-N-(1-cyanocyclopropyl)pyridine-3-carboxamide
CID 154867522
4-methoxy-5-[(2-methoxyethylamino)methyl]-N-methylpyridine-2-carboxamide
CID 171489497
N-(1-cyanocyclopentyl)-2,4-dimethoxybenzamide
CID 60704649
N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592214
5-chloro-N-(1-cyanocyclooctyl)pyrazine-2-carboxamide
CID 107248634
methyl 5-(aminomethyl)-4-methoxypyridine-2-carboxylate
CID 166869376
N-(1-cyanocyclopropyl)-4-(2-methoxyphenyl)sulfanyl-1H-pyrrole-2-carboxamide
CID 141370207
2-(5-chloro-2-methoxyphenyl)-N-(1-cyanocyclopentyl)acetamide
CID 86913686

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide?
The IUPAC name of 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide (CID 166088133) is 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide?
The canonical SMILES for 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)NC2(C#N)CC2)ncc1CBr.
What is the InChIKey of 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide?
The InChIKey is YRUMTPCSAFESAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-18-10-4-9(15-6-8(10)5-13)11(17)16-12(7-14)2-3-12/h4,6H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide?
5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide has a molecular weight of 310.15 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-N-(1-cyanocyclopropyl)-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 166088133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).