4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide

C12H13BrN2O3 — CID 75439807

IUPAC4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide
SMILESCOCC(C)(C#N)NC(=O)c1ccc(Br)cc1O
InChIInChI=1S/C12H13BrN2O3/c1-12(6-14,7-18-2)15-11(17)9-4-3-8(13)5-10(9)16/h3-5,16H,7H2,1-2H3,(H,15,17)
InChIKeyJOCLYPURIZFQKM-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.81
Rot. Bonds4

About 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide

4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide (PubChem CID 75439807) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide
PubChem CID75439807
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide
SMILESCOCC(C)(C#N)NC(=O)c1ccc(Br)cc1O
InChIInChI=1S/C12H13BrN2O3/c1-12(6-14,7-18-2)15-11(17)9-4-3-8(13)5-10(9)16/h3-5,16H,7H2,1-2H3,(H,15,17)
InChIKeyJOCLYPURIZFQKM-UHFFFAOYSA-N
XLogP1.81
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide
CID 113339798
N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide
CID 86781173
N-(2-cyano-1-methoxypropan-2-yl)-4-(dimethylamino)-2-fluorobenzamide
CID 75431578
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
N-(2-cyano-1-methoxypropan-2-yl)-2-(trifluoromethoxy)benzamide
CID 75497344
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
CID 114010991
4-bromo-2-hydroxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65110103
4-bromo-N-(2-cyanoethyl)-2-hydroxybenzamide
CID 55210646
4-bromo-2-hydroxy-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 83038903
4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-2-hydroxybenzamide
CID 105059796
N-(2-cyano-1-methoxypropan-2-yl)-3-[(dimethylamino)methyl]benzamide
CID 71849704
N-(3-cyanopentan-3-yl)-2-hydroxy-4-methoxybenzamide
CID 61120396

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide?
The IUPAC name of 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide (CID 75439807) is 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide.
What is the SMILES notation for 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide?
The canonical SMILES for 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide is COCC(C)(C#N)NC(=O)c1ccc(Br)cc1O.
What is the InChIKey of 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide?
The InChIKey is JOCLYPURIZFQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-12(6-14,7-18-2)15-11(17)9-4-3-8(13)5-10(9)16/h3-5,16H,7H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide?
4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide has a molecular weight of 313.15 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide is sourced from PubChem (CID 75439807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).