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

C13H17ClN2O4 — CID 103736031

IUPAC3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
SMILESCOCCCCCNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-20-9-4-2-3-8-15-13(17)10-6-5-7-11(14)12(10)16(18)19/h5-7H,2-4,8-9H2,1H3,(H,15,17)
InChIKeyBHZBUZAUQUQGNZ-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.79
Rot. Bonds8

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

3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide (PubChem CID 103736031) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
PubChem CID103736031
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
SMILESCOCCCCCNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-20-9-4-2-3-8-15-13(17)10-6-5-7-11(14)12(10)16(18)19/h5-7H,2-4,8-9H2,1H3,(H,15,17)
InChIKeyBHZBUZAUQUQGNZ-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.79
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

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methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
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3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
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methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
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N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
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N-hexyl-3-methyl-2-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide (CID 103736031) is 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide is COCCCCCNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide?
The InChIKey is BHZBUZAUQUQGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-20-9-4-2-3-8-15-13(17)10-6-5-7-11(14)12(10)16(18)19/h5-7H,2-4,8-9H2,1H3,(H,15,17).
What are the key properties of 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide?
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide is sourced from PubChem (CID 103736031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).