N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide

C12H14Br2ClNO2 — CID 107867994

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H14Br2ClNO2/c1-2-12(6-13,7-14)16-11(18)8-3-4-10(17)9(15)5-8/h3-5,17H,2,6-7H2,1H3,(H,16,18)
InChIKeyMXVQBVWOWIKBJM-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.71
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide (PubChem CID 107867994) has the molecular formula C12H14Br2ClNO2 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
PubChem CID107867994
Molecular FormulaC12H14Br2ClNO2
Molecular Weight399.51 g/mol
Exact Mass396.91
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H14Br2ClNO2/c1-2-12(6-13,7-14)16-11(18)8-3-4-10(17)9(15)5-8/h3-5,17H,2,6-7H2,1H3,(H,16,18)
InChIKeyMXVQBVWOWIKBJM-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-hydroxy-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517786
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 107867903
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
CID 107868007
3-amino-4-chloro-N-(3-ethylpentan-3-yl)benzamide
CID 65037878
3-chloro-4-hydroxy-N-(1-methoxy-2-methylpropan-2-yl)benzamide
CID 113470520
3-chloro-4-hydroxybenzohydrazide
CID 10954268
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
4-chloro-N-(3-ethylpentan-3-yl)-3-sulfamoylbenzamide
CID 65380198

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide (CID 107867994) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide?
The InChIKey is MXVQBVWOWIKBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNO2/c1-2-12(6-13,7-14)16-11(18)8-3-4-10(17)9(15)5-8/h3-5,17H,2,6-7H2,1H3,(H,16,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide has a molecular weight of 399.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 107867994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).