4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide

C16H13BrN2O2 — CID 43629917

IUPAC4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C16H13BrN2O2/c1-11-10-12(17)2-7-15(11)16(20)19-13-3-5-14(6-4-13)21-9-8-18/h2-7,10H,9H2,1H3,(H,19,20)
InChIKeyDCWUCQWGHNOYDY-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.91
Rot. Bonds4

About 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide

4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide (PubChem CID 43629917) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide
PubChem CID43629917
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C16H13BrN2O2/c1-11-10-12(17)2-7-15(11)16(20)19-13-3-5-14(6-4-13)21-9-8-18/h2-7,10H,9H2,1H3,(H,19,20)
InChIKeyDCWUCQWGHNOYDY-UHFFFAOYSA-N
XLogP3.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[4-(cyanomethoxy)phenyl]-3-methylbenzamide
CID 115769505
3,5-dibromo-N-[4-(cyanomethoxy)phenyl]benzamide
CID 103907443
2-bromo-N-[4-(cyanomethoxy)phenyl]-5-methoxybenzamide
CID 30873503
N-[4-(cyanomethoxy)phenyl]-3-hydroxy-4-methylbenzamide
CID 43369113
N-[4-(cyanomethoxy)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 61058980
4-bromo-N-[4-(cyanomethoxy)phenyl]-3-hydroxybenzamide
CID 103956272
2-bromo-N-[4-(cyanomethoxy)phenyl]pyridine-3-carboxamide
CID 103751975
3-bromo-4-chloro-N-[4-(cyanomethoxy)phenyl]benzamide
CID 103841565
4-bromo-2-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43805481
N-[4-(cyanomethoxy)phenyl]-3-fluoro-5-methylbenzamide
CID 115659773
4-(carbamoylamino)-N-[4-(cyanomethoxy)phenyl]benzamide
CID 26114223
N-[4-(cyanomethoxy)phenyl]-3,5-dihydroxybenzamide
CID 107703130

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide?
The IUPAC name of 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide (CID 43629917) is 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)Nc1ccc(OCC#N)cc1.
What is the InChIKey of 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide?
The InChIKey is DCWUCQWGHNOYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-11-10-12(17)2-7-15(11)16(20)19-13-3-5-14(6-4-13)21-9-8-18/h2-7,10H,9H2,1H3,(H,19,20).
What are the key properties of 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide?
4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide has a molecular weight of 345.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide is sourced from PubChem (CID 43629917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).