N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide

C15H19BrN2O3 — CID 102872460

IUPACN-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(CCCBr)C2CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19BrN2O3/c1-11-13(7-3-8-14(11)18(20)21)15(19)17(10-4-9-16)12-5-2-6-12/h3,7-8,12H,2,4-6,9-10H2,1H3
InChIKeyGWSHWASDJCUWBG-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.68
Rot. Bonds6

About N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide

N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide (PubChem CID 102872460) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide
PubChem CID102872460
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC NameN-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(CCCBr)C2CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19BrN2O3/c1-11-13(7-3-8-14(11)18(20)21)15(19)17(10-4-9-16)12-5-2-6-12/h3,7-8,12H,2,4-6,9-10H2,1H3
InChIKeyGWSHWASDJCUWBG-UHFFFAOYSA-N
XLogP3.68
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
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-bromopropyl)-N-cyclobutyl-2-methyl-6-nitrobenzamide
CID 102872397
N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide
CID 80652468
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide
CID 107100035
N-(3-bromopropyl)-N-cyclobutyl-4-methylsulfonylbenzamide
CID 102872269
N-[(1R,2R)-2-hydroxycyclohexyl]-N,2-dimethyl-3-nitrobenzamide
CID 19061815
N-cyclohexyl-2-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8874575
3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-2-methylbenzamide
CID 107097897
N-(2-bromoethyl)-N-cyclopentyl-2-methylbenzamide
CID 80658813
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide (CID 102872460) is N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide is Cc1c(C(=O)N(CCCBr)C2CCC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide?
The InChIKey is GWSHWASDJCUWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-11-13(7-3-8-14(11)18(20)21)15(19)17(10-4-9-16)12-5-2-6-12/h3,7-8,12H,2,4-6,9-10H2,1H3.
What are the key properties of N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide?
N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide has a molecular weight of 355.23 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 102872460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).