2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide

C12H15ClN2O4 — CID 60789022

IUPAC2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
SMILESCOCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-19-7-3-2-6-14-12(16)10-8-9(15(17)18)4-5-11(10)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyIWZHMARDWASHII-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.40
Rot. Bonds7

About 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide

2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide (PubChem CID 60789022) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
PubChem CID60789022
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
SMILESCOCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-19-7-3-2-6-14-12(16)10-8-9(15(17)18)4-5-11(10)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyIWZHMARDWASHII-UHFFFAOYSA-N
XLogP2.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
2-chloro-5-(diethylsulfamoyl)-N-(4-methoxybutyl)benzamide
CID 55716614
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
CID 103082387

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide (CID 60789022) is 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide is COCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide?
The InChIKey is IWZHMARDWASHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-19-7-3-2-6-14-12(16)10-8-9(15(17)18)4-5-11(10)13/h4-5,8H,2-3,6-7H2,1H3,(H,14,16).
What are the key properties of 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide?
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide is sourced from PubChem (CID 60789022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).