N-(4-bromobutyl)-2-methyl-6-nitrobenzamide

C12H15BrN2O3 — CID 106845770

IUPACN-(4-bromobutyl)-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCCCCBr
InChIInChI=1S/C12H15BrN2O3/c1-9-5-4-6-10(15(17)18)11(9)12(16)14-8-3-2-7-13/h4-6H,2-3,7-8H2,1H3,(H,14,16)
InChIKeyDUJJISYMMFIEGI-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.81
Rot. Bonds6

About N-(4-bromobutyl)-2-methyl-6-nitrobenzamide

N-(4-bromobutyl)-2-methyl-6-nitrobenzamide (PubChem CID 106845770) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-(4-bromobutyl)-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-2-methyl-6-nitrobenzamide
PubChem CID106845770
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-(4-bromobutyl)-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCCCCBr
InChIInChI=1S/C12H15BrN2O3/c1-9-5-4-6-10(15(17)18)11(9)12(16)14-8-3-2-7-13/h4-6H,2-3,7-8H2,1H3,(H,14,16)
InChIKeyDUJJISYMMFIEGI-UHFFFAOYSA-N
XLogP2.81
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide
CID 99842112
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
N-(3-bromopropyl)-N-cyclobutyl-2-methyl-6-nitrobenzamide
CID 102872397
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide
CID 80660908

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-2-methyl-6-nitrobenzamide?
The IUPAC name of N-(4-bromobutyl)-2-methyl-6-nitrobenzamide (CID 106845770) is N-(4-bromobutyl)-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-(4-bromobutyl)-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-(4-bromobutyl)-2-methyl-6-nitrobenzamide is Cc1cccc([N+](=O)[O-])c1C(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-2-methyl-6-nitrobenzamide?
The InChIKey is DUJJISYMMFIEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-9-5-4-6-10(15(17)18)11(9)12(16)14-8-3-2-7-13/h4-6H,2-3,7-8H2,1H3,(H,14,16).
What are the key properties of N-(4-bromobutyl)-2-methyl-6-nitrobenzamide?
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide has a molecular weight of 315.17 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 106845770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).