4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide

C13H17BrN2O4 — CID 111859455

IUPAC4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide
SMILESCC(C)C(O)CCNC(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-8(2)12(17)5-6-15-13(18)10-4-3-9(14)7-11(10)16(19)20/h3-4,7-8,12,17H,5-6H2,1-2H3,(H,15,18)
InChIKeyDPCKAIBFRKBSDA-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.49
Rot. Bonds6

About 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide

4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide (PubChem CID 111859455) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide
PubChem CID111859455
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide
SMILESCC(C)C(O)CCNC(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-8(2)12(17)5-6-15-13(18)10-4-3-9(14)7-11(10)16(19)20/h3-4,7-8,12,17H,5-6H2,1-2H3,(H,15,18)
InChIKeyDPCKAIBFRKBSDA-UHFFFAOYSA-N
XLogP2.49
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide
CID 111859448
2-bromo-5-chloro-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111461022
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832365
4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
CID 120948188
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
CID 90523368
3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 111470382
N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
CID 106244850
2-amino-4-bromo-N-(3-methylbutyl)benzamide
CID 79714251
4-bromo-N-(3-bromobutyl)-2-methylbenzamide
CID 114312653
1-[[(4-bromo-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543747
1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111473687
4-iodo-2-nitro-N-propylbenzamide
CID 103517400

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide?
The IUPAC name of 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide (CID 111859455) is 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide is CC(C)C(O)CCNC(=O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide?
The InChIKey is DPCKAIBFRKBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(2)12(17)5-6-15-13(18)10-4-3-9(14)7-11(10)16(19)20/h3-4,7-8,12,17H,5-6H2,1-2H3,(H,15,18).
What are the key properties of 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide?
4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide has a molecular weight of 345.19 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide is sourced from PubChem (CID 111859455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).