N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide

C12H14BrClN2O3 — CID 113376788

IUPACN-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
SMILESCC(Br)CC(C)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrClN2O3/c1-7(13)6-8(2)15-12(17)11-9(14)4-3-5-10(11)16(18)19/h3-5,7-8H,6H2,1-2H3,(H,15,17)
InChIKeyFXXHCRJXUXBJLH-UHFFFAOYSA-N
MW349.61 g/mol
LogP3.54
Rot. Bonds5

About N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide

N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide (PubChem CID 113376788) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
PubChem CID113376788
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC NameN-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
SMILESCC(Br)CC(C)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrClN2O3/c1-7(13)6-8(2)15-12(17)11-9(14)4-3-5-10(11)16(18)19/h3-5,7-8H,6H2,1-2H3,(H,15,17)
InChIKeyFXXHCRJXUXBJLH-UHFFFAOYSA-N
XLogP3.54
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 53.54
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

N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
CID 106355847
2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131270632
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
CID 106118239
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide?
The IUPAC name of N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide (CID 113376788) is N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide.
What is the SMILES notation for N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide?
The canonical SMILES for N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide is CC(Br)CC(C)NC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide?
The InChIKey is FXXHCRJXUXBJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c1-7(13)6-8(2)15-12(17)11-9(14)4-3-5-10(11)16(18)19/h3-5,7-8H,6H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide?
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide has a molecular weight of 349.61 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide is sourced from PubChem (CID 113376788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).