N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide

C14H19ClN2O3 — CID 106156824

IUPACN-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NCCCC(C)CCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN2O3/c1-10(9-15)4-3-5-16-14(18)12-6-11(2)7-13(8-12)17(19)20/h6-8,10H,3-5,9H2,1-2H3,(H,16,18)
InChIKeyNATNELDQGHPQTH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.29
Rot. Bonds7

About N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide

N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide (PubChem CID 106156824) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
PubChem CID106156824
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NCCCC(C)CCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN2O3/c1-10(9-15)4-3-5-16-14(18)12-6-11(2)7-13(8-12)17(19)20/h6-8,10H,3-5,9H2,1-2H3,(H,16,18)
InChIKeyNATNELDQGHPQTH-UHFFFAOYSA-N
XLogP3.29
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.29
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'}

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Related Compounds

N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
N-(3-azidopropyl)-3-methyl-5-nitrobenzamide
CID 113396321
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-chloro-N-(5-hydroxy-4-methylpentyl)-5-methylbenzamide
CID 113340834
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide
CID 111479800

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide (CID 106156824) is N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)NCCCC(C)CCl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide?
The InChIKey is NATNELDQGHPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(9-15)4-3-5-16-14(18)12-6-11(2)7-13(8-12)17(19)20/h6-8,10H,3-5,9H2,1-2H3,(H,16,18).
What are the key properties of N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide?
N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 106156824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).