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

C13H17ClN2O3 — CID 114305846

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

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

N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide (PubChem CID 114305846) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
PubChem CID114305846
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC(C)CCCCl)c1
InChIInChI=1S/C13H17ClN2O3/c1-9-5-6-12(16(18)19)11(8-9)13(17)15-10(2)4-3-7-14/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyKZYYXWWJRKJXNJ-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'}

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 115661769
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
CID 114230809
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636168
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
CID 106354586
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide (CID 114305846) is N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NC(C)CCCCl)c1.
What is the InChIKey of N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide?
The InChIKey is KZYYXWWJRKJXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9-5-6-12(16(18)19)11(8-9)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)-5-methyl-2-nitrobenzamide?
N-(5-chloropentan-2-yl)-5-methyl-2-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)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 114305846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).