N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide

C13H17ClN2O3 — CID 113273558

IUPACN-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(C)CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-9-5-6-11(8-12(9)16(18)19)13(17)15-10(2)4-3-7-14/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyDVZFHLYKUSCXBC-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.04
Rot. Bonds6

About N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide

N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide (PubChem CID 113273558) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
PubChem CID113273558
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(C)CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-9-5-6-11(8-12(9)16(18)19)13(17)15-10(2)4-3-7-14/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyDVZFHLYKUSCXBC-UHFFFAOYSA-N
XLogP3.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.04
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'}

Analyze N-(5-chloropentan-2-yl)-4-methyl-3-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

N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide
CID 114305932
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide (CID 113273558) is N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(C)CCCCl)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is DVZFHLYKUSCXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9-5-6-11(8-12(9)16(18)19)13(17)15-10(2)4-3-7-14/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide?
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 113273558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).