N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide

C11H12BrClN2O3 — CID 114307538

IUPACN-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide
SMILESCCC(CBr)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrClN2O3/c1-2-8(6-12)14-11(16)9-4-3-7(13)5-10(9)15(17)18/h3-5,8H,2,6H2,1H3,(H,14,16)
InChIKeyOSBHAUVQDJTDIU-UHFFFAOYSA-N
MW335.59 g/mol
LogP3.15
Rot. Bonds5

About N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide

N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide (PubChem CID 114307538) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide
PubChem CID114307538
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC NameN-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide
SMILESCCC(CBr)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrClN2O3/c1-2-8(6-12)14-11(16)9-4-3-7(13)5-10(9)15(17)18/h3-5,8H,2,6H2,1H3,(H,14,16)
InChIKeyOSBHAUVQDJTDIU-UHFFFAOYSA-N
XLogP3.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 53.15
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-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-2-nitro-N-propan-2-ylbenzamide
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N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
CID 78910208
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
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N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
CID 9220064
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
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4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
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4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide?
The IUPAC name of N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide (CID 114307538) is N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide is CCC(CBr)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide?
The InChIKey is OSBHAUVQDJTDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-2-8(6-12)14-11(16)9-4-3-7(13)5-10(9)15(17)18/h3-5,8H,2,6H2,1H3,(H,14,16).
What are the key properties of N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide?
N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide has a molecular weight of 335.59 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 114307538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).