N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide

C12H11BrN2O3 — CID 115184554

IUPACN-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide
SMILESCOc1ccc(NC(=O)C2(C#N)COC2)cc1Br
InChIInChI=1S/C12H11BrN2O3/c1-17-10-3-2-8(4-9(10)13)15-11(16)12(5-14)6-18-7-12/h2-4H,6-7H2,1H3,(H,15,16)
InChIKeyPJENXPULMFIIIX-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.94
Rot. Bonds3

About N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide

N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide (PubChem CID 115184554) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide
PubChem CID115184554
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC NameN-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide
SMILESCOc1ccc(NC(=O)C2(C#N)COC2)cc1Br
InChIInChI=1S/C12H11BrN2O3/c1-17-10-3-2-8(4-9(10)13)15-11(16)12(5-14)6-18-7-12/h2-4H,6-7H2,1H3,(H,15,16)
InChIKeyPJENXPULMFIIIX-UHFFFAOYSA-N
XLogP1.94
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-cyano-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
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N-(3-chloro-4-methoxyphenyl)-1-cyanocyclohexane-1-carboxamide
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N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80501438
1-cyano-N-(4-fluoro-3-methoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 114839825
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
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CID 110776805
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CID 106980846

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide (CID 115184554) is N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide is COc1ccc(NC(=O)C2(C#N)COC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide?
The InChIKey is PJENXPULMFIIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-17-10-3-2-8(4-9(10)13)15-11(16)12(5-14)6-18-7-12/h2-4H,6-7H2,1H3,(H,15,16).
What are the key properties of N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide?
N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide has a molecular weight of 311.14 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide is sourced from PubChem (CID 115184554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).