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

C13H16Cl2N2O3 — CID 107205659

IUPAC4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
SMILESCN(CCCCCCl)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16Cl2N2O3/c1-16(8-4-2-3-7-14)13(18)11-6-5-10(15)9-12(11)17(19)20/h5-6,9H,2-4,7-8H2,1H3
InChIKeyLUOOBDVYRWDDCJ-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.73
Rot. Bonds7

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

4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide (PubChem CID 107205659) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
PubChem CID107205659
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
SMILESCN(CCCCCCl)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16Cl2N2O3/c1-16(8-4-2-3-7-14)13(18)11-6-5-10(15)9-12(11)17(19)20/h5-6,9H,2-4,7-8H2,1H3
InChIKeyLUOOBDVYRWDDCJ-UHFFFAOYSA-N
XLogP3.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
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

3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
CID 114230809
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119653102
4-chloro-N-(4-hydroxyphenyl)-N-methyl-2-nitrobenzamide
CID 28889464
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide (CID 107205659) is 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide is CN(CCCCCCl)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide?
The InChIKey is LUOOBDVYRWDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-16(8-4-2-3-7-14)13(18)11-6-5-10(15)9-12(11)17(19)20/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide?
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide has a molecular weight of 319.19 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 107205659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).