N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide

C13H16Cl2N2O3 — CID 63391034

IUPACN-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
SMILESCCCCN(CCCl)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16Cl2N2O3/c1-2-3-7-16(8-6-14)13(18)11-5-4-10(15)9-12(11)17(19)20/h4-5,9H,2-3,6-8H2,1H3
InChIKeyVAZUSNVIKHAJLL-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.73
Rot. Bonds7

About N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide

N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide (PubChem CID 63391034) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
PubChem CID63391034
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC NameN-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
SMILESCCCCN(CCCl)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16Cl2N2O3/c1-2-3-7-16(8-6-14)13(18)11-5-4-10(15)9-12(11)17(19)20/h4-5,9H,2-3,6-8H2,1H3
InChIKeyVAZUSNVIKHAJLL-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': '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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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide?
The IUPAC name of N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide (CID 63391034) is N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide.
What is the SMILES notation for N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide?
The canonical SMILES for N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide is CCCCN(CCCl)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide?
The InChIKey is VAZUSNVIKHAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-2-3-7-16(8-6-14)13(18)11-5-4-10(15)9-12(11)17(19)20/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide?
N-butyl-4-chloro-N-(2-chloroethyl)-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 N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide is sourced from PubChem (CID 63391034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).