N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide

C12H16BrNO4 — CID 114211990

IUPACN-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide
SMILESCOCCC(CBr)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C12H16BrNO4/c1-18-6-5-8(7-13)14-12(17)9-3-2-4-10(15)11(9)16/h2-4,8,15-16H,5-7H2,1H3,(H,14,17)
InChIKeyVDWXDXMVAPLBLH-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.63
Rot. Bonds6

About N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide

N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide (PubChem CID 114211990) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide
PubChem CID114211990
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC NameN-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide
SMILESCOCCC(CBr)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C12H16BrNO4/c1-18-6-5-8(7-13)14-12(17)9-3-2-4-10(15)11(9)16/h2-4,8,15-16H,5-7H2,1H3,(H,14,17)
InChIKeyVDWXDXMVAPLBLH-UHFFFAOYSA-N
XLogP1.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 106184198
N-(1-bromo-3-methoxypropan-2-yl)-2,6-dihydroxybenzamide
CID 106184915
N-(1-bromo-3-methoxypropan-2-yl)-2,3-difluorobenzamide
CID 106183792
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106183783
N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide
CID 114212001
N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 114211943
N-(1-bromo-3-methoxypropan-2-yl)-2-methylpyridine-3-carboxamide
CID 106184021
N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
CID 106183507
N-(1-bromo-3-phenylpropan-2-yl)-2-hydroxybenzamide
CID 114311235
N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494
N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide
CID 106184919

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide (CID 114211990) is N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide is COCCC(CBr)NC(=O)c1cccc(O)c1O.
What is the InChIKey of N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide?
The InChIKey is VDWXDXMVAPLBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-18-6-5-8(7-13)14-12(17)9-3-2-4-10(15)11(9)16/h2-4,8,15-16H,5-7H2,1H3,(H,14,17).
What are the key properties of N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide?
N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide has a molecular weight of 318.17 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 114211990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).