5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide

C13H17ClN2O3 — CID 60741147

IUPAC5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
SMILESCC(C)CCN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-9(2)6-7-15(3)13(17)11-8-10(14)4-5-12(11)16(18)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBIQWZZCFFLNSKL-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.37
Rot. Bonds5

About 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide

5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide (PubChem CID 60741147) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
PubChem CID60741147
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
SMILESCC(C)CCN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-9(2)6-7-15(3)13(17)11-8-10(14)4-5-12(11)16(18)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBIQWZZCFFLNSKL-UHFFFAOYSA-N
XLogP3.37
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
CID 60785453
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 60794842

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide (CID 60741147) is 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide is CC(C)CCN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide?
The InChIKey is BIQWZZCFFLNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9(2)6-7-15(3)13(17)11-8-10(14)4-5-12(11)16(18)19/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide?
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide is sourced from PubChem (CID 60741147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).