5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide

C11H12Cl2N2O3 — CID 113272743

IUPAC5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
SMILESCC(Cl)CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12Cl2N2O3/c1-7(12)4-5-14-11(16)9-6-8(13)2-3-10(9)15(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16)
InChIKeyZXGQJLKJBFNEJZ-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.00
Rot. Bonds5

About 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide

5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide (PubChem CID 113272743) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
PubChem CID113272743
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
SMILESCC(Cl)CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12Cl2N2O3/c1-7(12)4-5-14-11(16)9-6-8(13)2-3-10(9)15(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16)
InChIKeyZXGQJLKJBFNEJZ-UHFFFAOYSA-N
XLogP3.00
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.00
H-Bond Donors ≤ 51
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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Related Compounds

5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
CID 113497920
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522
5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide (CID 113272743) is 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide is CC(Cl)CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide?
The InChIKey is ZXGQJLKJBFNEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c1-7(12)4-5-14-11(16)9-6-8(13)2-3-10(9)15(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16).
What are the key properties of 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide?
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide has a molecular weight of 291.13 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide is sourced from PubChem (CID 113272743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).