N-(4-bromopentyl)-3-chloro-5-nitrobenzamide

C12H14BrClN2O3 — CID 106130448

IUPACN-(4-bromopentyl)-3-chloro-5-nitrobenzamide
SMILESCC(Br)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrClN2O3/c1-8(13)3-2-4-15-12(17)9-5-10(14)7-11(6-9)16(18)19/h5-8H,2-4H2,1H3,(H,15,17)
InChIKeyPONNZDZKEZOUCC-UHFFFAOYSA-N
MW349.61 g/mol
LogP3.54
Rot. Bonds6

About N-(4-bromopentyl)-3-chloro-5-nitrobenzamide

N-(4-bromopentyl)-3-chloro-5-nitrobenzamide (PubChem CID 106130448) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is N-(4-bromopentyl)-3-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-3-chloro-5-nitrobenzamide
PubChem CID106130448
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC NameN-(4-bromopentyl)-3-chloro-5-nitrobenzamide
SMILESCC(Br)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrClN2O3/c1-8(13)3-2-4-15-12(17)9-5-10(14)7-11(6-9)16(18)19/h5-8H,2-4H2,1H3,(H,15,17)
InChIKeyPONNZDZKEZOUCC-UHFFFAOYSA-N
XLogP3.54
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': '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'}

Analyze N-(4-bromopentyl)-3-chloro-5-nitrobenzamide 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

3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide
CID 106307204
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836
N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
CID 106156824
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-3-chloro-5-nitrobenzamide?
The IUPAC name of N-(4-bromopentyl)-3-chloro-5-nitrobenzamide (CID 106130448) is N-(4-bromopentyl)-3-chloro-5-nitrobenzamide.
What is the SMILES notation for N-(4-bromopentyl)-3-chloro-5-nitrobenzamide?
The canonical SMILES for N-(4-bromopentyl)-3-chloro-5-nitrobenzamide is CC(Br)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromopentyl)-3-chloro-5-nitrobenzamide?
The InChIKey is PONNZDZKEZOUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c1-8(13)3-2-4-15-12(17)9-5-10(14)7-11(6-9)16(18)19/h5-8H,2-4H2,1H3,(H,15,17).
What are the key properties of N-(4-bromopentyl)-3-chloro-5-nitrobenzamide?
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide has a molecular weight of 349.61 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-3-chloro-5-nitrobenzamide is sourced from PubChem (CID 106130448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).