N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide

C13H13BrN2O2 — CID 102676308

IUPACN-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2cc(Br)ccc2C#N)CO1
InChIInChI=1S/C13H13BrN2O2/c1-8-4-10(7-18-8)13(17)16-12-5-11(14)3-2-9(12)6-15/h2-3,5,8,10H,4,7H2,1H3,(H,16,17)
InChIKeyOELDJERUTZLGKS-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.68
Rot. Bonds2

About N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide

N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide (PubChem CID 102676308) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide
PubChem CID102676308
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC NameN-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2cc(Br)ccc2C#N)CO1
InChIInChI=1S/C13H13BrN2O2/c1-8-4-10(7-18-8)13(17)16-12-5-11(14)3-2-9(12)6-15/h2-3,5,8,10H,4,7H2,1H3,(H,16,17)
InChIKeyOELDJERUTZLGKS-UHFFFAOYSA-N
XLogP2.68
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
CID 107798769
N-(2-chloro-4-cyanophenyl)-5-methyloxolane-3-carboxamide
CID 102676300
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
N-(2-cyano-3-methylphenyl)-5-methyloxolane-3-carboxamide
CID 102676289
N-(4-bromo-2-cyanophenyl)-2-methylcyclopropane-1-carboxamide
CID 81498745
3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114900998
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
N-(5-bromo-2-cyanophenyl)-2-(oxolan-2-yl)acetamide
CID 104880211
1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107800299
N-(3-bromoquinolin-8-yl)-5-methyloxolane-3-carboxamide
CID 114825727
N-(5-bromo-2-cyanophenyl)-2-(oxan-2-yl)acetamide
CID 104880413

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide?
The IUPAC name of N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide (CID 102676308) is N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide is CC1CC(C(=O)Nc2cc(Br)ccc2C#N)CO1.
What is the InChIKey of N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide?
The InChIKey is OELDJERUTZLGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-4-10(7-18-8)13(17)16-12-5-11(14)3-2-9(12)6-15/h2-3,5,8,10H,4,7H2,1H3,(H,16,17).
What are the key properties of N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide?
N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide has a molecular weight of 309.16 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 102676308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).