4-bromo-3-nitro-N-pentylbenzamide

C12H15BrN2O3 — CID 43215239

IUPAC4-bromo-3-nitro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15BrN2O3/c1-2-3-4-7-14-12(16)9-5-6-10(13)11(8-9)15(17)18/h5-6,8H,2-4,7H2,1H3,(H,14,16)
InChIKeyKYDUNBDHJARDLV-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.28
Rot. Bonds6

About 4-bromo-3-nitro-N-pentylbenzamide

4-bromo-3-nitro-N-pentylbenzamide (PubChem CID 43215239) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-pentylbenzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-pentylbenzamide
PubChem CID43215239
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-bromo-3-nitro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15BrN2O3/c1-2-3-4-7-14-12(16)9-5-6-10(13)11(8-9)15(17)18/h5-6,8H,2-4,7H2,1H3,(H,14,16)
InChIKeyKYDUNBDHJARDLV-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-nitro-N-pentylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
CID 104921155
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
2-bromo-5-nitro-N-octylbenzamide
CID 115567380

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-pentylbenzamide?
The IUPAC name of 4-bromo-3-nitro-N-pentylbenzamide (CID 43215239) is 4-bromo-3-nitro-N-pentylbenzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-pentylbenzamide?
The canonical SMILES for 4-bromo-3-nitro-N-pentylbenzamide is CCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-pentylbenzamide?
The InChIKey is KYDUNBDHJARDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-3-4-7-14-12(16)9-5-6-10(13)11(8-9)15(17)18/h5-6,8H,2-4,7H2,1H3,(H,14,16).
What are the key properties of 4-bromo-3-nitro-N-pentylbenzamide?
4-bromo-3-nitro-N-pentylbenzamide has a molecular weight of 315.17 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-pentylbenzamide is sourced from PubChem (CID 43215239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).