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

C12H14Cl2N2O3 — CID 113497920

IUPAC5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
SMILESCCC(Cl)CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14Cl2N2O3/c1-2-8(13)5-6-15-12(17)10-7-9(14)3-4-11(10)16(18)19/h3-4,7-8H,2,5-6H2,1H3,(H,15,17)
InChIKeyBDNOQFRTZVHGSI-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.39
Rot. Bonds6

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

5-chloro-N-(3-chloropentyl)-2-nitrobenzamide (PubChem CID 113497920) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
PubChem CID113497920
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
SMILESCCC(Cl)CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14Cl2N2O3/c1-2-8(13)5-6-15-12(17)10-7-9(14)3-4-11(10)16(18)19/h3-4,7-8H,2,5-6H2,1H3,(H,15,17)
InChIKeyBDNOQFRTZVHGSI-UHFFFAOYSA-N
XLogP3.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.39
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-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
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-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884
5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide
CID 90558334

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide (CID 113497920) is 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide is CCC(Cl)CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide?
The InChIKey is BDNOQFRTZVHGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-2-8(13)5-6-15-12(17)10-7-9(14)3-4-11(10)16(18)19/h3-4,7-8H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide?
5-chloro-N-(3-chloropentyl)-2-nitrobenzamide has a molecular weight of 305.16 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-chloropentyl)-2-nitrobenzamide is sourced from PubChem (CID 113497920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).