3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide

C11H13ClN2O4 — CID 79820999

IUPAC3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
SMILESCOCCCNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-18-7-3-6-13-11(15)8-4-2-5-9(12)10(8)14(16)17/h2,4-5H,3,6-7H2,1H3,(H,13,15)
InChIKeyGQUYQXFTQCCIHW-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.01
Rot. Bonds6

About 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide

3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide (PubChem CID 79820999) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
PubChem CID79820999
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
SMILESCOCCCNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-18-7-3-6-13-11(15)8-4-2-5-9(12)10(8)14(16)17/h2,4-5H,3,6-7H2,1H3,(H,13,15)
InChIKeyGQUYQXFTQCCIHW-UHFFFAOYSA-N
XLogP2.01
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.01
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

3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
CID 113251513
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-2-nitrobenzamide
CID 103819811
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
CID 114941662

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide (CID 79820999) is 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide is COCCCNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide?
The InChIKey is GQUYQXFTQCCIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-18-7-3-6-13-11(15)8-4-2-5-9(12)10(8)14(16)17/h2,4-5H,3,6-7H2,1H3,(H,13,15).
What are the key properties of 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide?
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide has a molecular weight of 272.69 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide is sourced from PubChem (CID 79820999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).