3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide

C12H13BrN2O2 — CID 55209192

IUPAC3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)C#N)cc1Br
InChIInChI=1S/C12H13BrN2O2/c1-8(6-14)7-15-12(16)9-3-4-11(17-2)10(13)5-9/h3-5,8H,7H2,1-2H3,(H,15,16)
InChIKeyMDHOFWNGVFPNLL-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.35
Rot. Bonds4

About 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide

3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide (PubChem CID 55209192) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
PubChem CID55209192
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)C#N)cc1Br
InChIInChI=1S/C12H13BrN2O2/c1-8(6-14)7-15-12(16)9-3-4-11(17-2)10(13)5-9/h3-5,8H,7H2,1-2H3,(H,15,16)
InChIKeyMDHOFWNGVFPNLL-UHFFFAOYSA-N
XLogP2.35
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2R)-2-hydroxypropyl]-4-methoxybenzamide
CID 83031955
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzamide
CID 78965757
3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide
CID 115759468
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
4-bromo-3-chloro-N-(2-cyanopropyl)benzamide
CID 81002442
N-(2-cyanopropyl)-3,4-diethoxybenzamide
CID 62653111
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide
CID 114308336
N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 95765010
3-bromo-N-(3-ethylpentan-2-yl)-4-methoxybenzamide
CID 63837987
3-bromo-4-methoxy-N'-methylbenzohydrazide
CID 116846856

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide (CID 55209192) is 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide is COc1ccc(C(=O)NCC(C)C#N)cc1Br.
What is the InChIKey of 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide?
The InChIKey is MDHOFWNGVFPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8(6-14)7-15-12(16)9-3-4-11(17-2)10(13)5-9/h3-5,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide?
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide has a molecular weight of 297.15 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide is sourced from PubChem (CID 55209192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).