N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide

C13H17BrN2O3 — CID 114177838

IUPACN-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O3/c1-9(2)12(6-7-14)15-13(17)10-4-3-5-11(8-10)16(18)19/h3-5,8-9,12H,6-7H2,1-2H3,(H,15,17)
InChIKeyOWKVINRYDIGBBD-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.13
Rot. Bonds6

About N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide

N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide (PubChem CID 114177838) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
PubChem CID114177838
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O3/c1-9(2)12(6-7-14)15-13(17)10-4-3-5-11(8-10)16(18)19/h3-5,8-9,12H,6-7H2,1-2H3,(H,15,17)
InChIKeyOWKVINRYDIGBBD-UHFFFAOYSA-N
XLogP3.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(bromomethyl)-3-nitrobenzamide
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N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 106355347
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
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3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
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(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide (CID 114177838) is N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide is CC(C)C(CCBr)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide?
The InChIKey is OWKVINRYDIGBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9(2)12(6-7-14)15-13(17)10-4-3-5-11(8-10)16(18)19/h3-5,8-9,12H,6-7H2,1-2H3,(H,15,17).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide?
N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 114177838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).