2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide

C12H15Br2NO3 — CID 107939092

IUPAC2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide
SMILESCOC(OC)C(C)NC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H15Br2NO3/c1-7(12(17-2)18-3)15-11(16)9-5-4-8(13)6-10(9)14/h4-7,12H,1-3H3,(H,15,16)
InChIKeyWHBIRKYHCYTEMF-UHFFFAOYSA-N
MW381.06 g/mol
LogP2.95
Rot. Bonds5

About 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide

2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide (PubChem CID 107939092) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide.

Molecular Properties

Compound Name2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide
PubChem CID107939092
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Name2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide
SMILESCOC(OC)C(C)NC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H15Br2NO3/c1-7(12(17-2)18-3)15-11(16)9-5-4-8(13)6-10(9)14/h4-7,12H,1-3H3,(H,15,16)
InChIKeyWHBIRKYHCYTEMF-UHFFFAOYSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.06
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
CID 115369120
2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 79723305
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332843
methyl (2S)-2-[(2,4-dibromobenzoyl)amino]propanoate
CID 103882309
(2S)-2-[(2,4-dibromobenzoyl)amino]propanoic acid
CID 107937824
3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
CID 107951282
3-[(2,4-dibromobenzoyl)amino]butanoic acid
CID 107937736
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303
2,4-dibromo-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 107951625
2,4-dibromo-N-methylbenzamide
CID 54214948
2,4-dibromo-N-heptan-2-ylbenzamide
CID 114019926
2,4-dibromo-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 103882644

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide?
The IUPAC name of 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide (CID 107939092) is 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide.
What is the SMILES notation for 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide?
The canonical SMILES for 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide is COC(OC)C(C)NC(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide?
The InChIKey is WHBIRKYHCYTEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c1-7(12(17-2)18-3)15-11(16)9-5-4-8(13)6-10(9)14/h4-7,12H,1-3H3,(H,15,16).
What are the key properties of 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide?
2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide has a molecular weight of 381.06 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide is sourced from PubChem (CID 107939092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).