N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide

C12H12BrN3O2 — CID 113339574

IUPACN-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide
SMILESN#CC1(C(=O)Nc2cncc(Br)c2)CCOCC1
InChIInChI=1S/C12H12BrN3O2/c13-9-5-10(7-15-6-9)16-11(17)12(8-14)1-3-18-4-2-12/h5-7H,1-4H2,(H,16,17)
InChIKeyXOHJOKMRCPVXNJ-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.10
Rot. Bonds2

About N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide

N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide (PubChem CID 113339574) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide
PubChem CID113339574
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC NameN-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide
SMILESN#CC1(C(=O)Nc2cncc(Br)c2)CCOCC1
InChIInChI=1S/C12H12BrN3O2/c13-9-5-10(7-15-6-9)16-11(17)12(8-14)1-3-18-4-2-12/h5-7H,1-4H2,(H,16,17)
InChIKeyXOHJOKMRCPVXNJ-UHFFFAOYSA-N
XLogP2.10
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide
CID 104880272
4-cyano-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327364
3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
CID 114222535
N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 107583609
N-(1-benzothiophen-5-yl)-4-cyanooxane-4-carboxamide
CID 63902692
2-[3-[(4-cyanooxane-4-carbonyl)amino]phenoxy]acetic acid
CID 119224839
4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide
CID 80709863
N-(5-bromo-3-pyridinyl)-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 114223341
N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 80599432
methyl 2-[(5-bromo-3-pyridinyl)amino]-2-oxoacetate
CID 130486481
1-cyano-N-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 80598456
2-(1-aminocyclohexyl)-N-(5-bromo-3-pyridinyl)acetamide
CID 114222291

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide?
The IUPAC name of N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide (CID 113339574) is N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide.
What is the SMILES notation for N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide?
The canonical SMILES for N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide is N#CC1(C(=O)Nc2cncc(Br)c2)CCOCC1.
What is the InChIKey of N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide?
The InChIKey is XOHJOKMRCPVXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-9-5-10(7-15-6-9)16-11(17)12(8-14)1-3-18-4-2-12/h5-7H,1-4H2,(H,16,17).
What are the key properties of N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide?
N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide has a molecular weight of 310.15 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide is sourced from PubChem (CID 113339574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).