N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide

C14H12BrN3O2 — CID 104880272

IUPACN-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide
SMILESN#Cc1ccc(Br)cc1NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C14H12BrN3O2/c15-11-2-1-10(8-16)12(7-11)18-13(19)14(9-17)3-5-20-6-4-14/h1-2,7H,3-6H2,(H,18,19)
InChIKeyVYOBRBYHJSEOAD-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.58
Rot. Bonds2

About N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide

N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide (PubChem CID 104880272) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide
PubChem CID104880272
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC NameN-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide
SMILESN#Cc1ccc(Br)cc1NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C14H12BrN3O2/c15-11-2-1-10(8-16)12(7-11)18-13(19)14(9-17)3-5-20-6-4-14/h1-2,7H,3-6H2,(H,18,19)
InChIKeyVYOBRBYHJSEOAD-UHFFFAOYSA-N
XLogP2.58
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107800299
N-(5-bromo-2-fluorophenyl)-1-cyanocyclopropane-1-carboxamide
CID 80598354
1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 107798245
N-(5-chloro-2-nitrophenyl)-4-cyanooxane-4-carboxamide
CID 107857357
N-(5-bromo-3-pyridinyl)-4-cyanooxane-4-carboxamide
CID 113339574
N-(4-bromo-2-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 51224336
4-cyano-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327364
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
N-(4-bromo-2-fluorophenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458910
1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107799799
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
N-(5-bromo-2-cyanophenyl)-2-(oxolan-2-yl)acetamide
CID 104880211

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide?
The IUPAC name of N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide (CID 104880272) is N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide is N#Cc1ccc(Br)cc1NC(=O)C1(C#N)CCOCC1.
What is the InChIKey of N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide?
The InChIKey is VYOBRBYHJSEOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c15-11-2-1-10(8-16)12(7-11)18-13(19)14(9-17)3-5-20-6-4-14/h1-2,7H,3-6H2,(H,18,19).
What are the key properties of N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide?
N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide has a molecular weight of 334.17 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide is sourced from PubChem (CID 104880272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).