N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide

C14H19ClN2O3 — CID 106156713

IUPACN-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCCCC(C)CCl
InChIInChI=1S/C14H19ClN2O3/c1-10(9-15)4-3-7-16-14(18)13-8-12(17(19)20)6-5-11(13)2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)
InChIKeyOQXFDQBDYZDABH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.29
Rot. Bonds7

About N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide

N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide (PubChem CID 106156713) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
PubChem CID106156713
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCCCC(C)CCl
InChIInChI=1S/C14H19ClN2O3/c1-10(9-15)4-3-7-16-14(18)13-8-12(17(19)20)6-5-11(13)2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)
InChIKeyOQXFDQBDYZDABH-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-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
CID 106156824
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide
CID 106355623
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2,4-dichloro-N-(5-chloro-4-methylpentyl)benzamide
CID 106157104
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
N-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide (CID 106156713) is N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCCCC(C)CCl.
What is the InChIKey of N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide?
The InChIKey is OQXFDQBDYZDABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(9-15)4-3-7-16-14(18)13-8-12(17(19)20)6-5-11(13)2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18).
What are the key properties of N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide?
N-(5-chloro-4-methylpentyl)-2-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)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 106156713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).