2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide

C13H17ClN2O5 — CID 115931099

IUPAC2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
SMILESCOCCOCCCNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H17ClN2O5/c1-20-8-9-21-7-3-6-15-13(17)10-4-2-5-11(12(10)14)16(18)19/h2,4-5H,3,6-9H2,1H3,(H,15,17)
InChIKeyPQLFTGCKQWKDCL-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.03
Rot. Bonds9

About 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide

2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide (PubChem CID 115931099) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
PubChem CID115931099
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
SMILESCOCCOCCCNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H17ClN2O5/c1-20-8-9-21-7-3-6-15-13(17)10-4-2-5-11(12(10)14)16(18)19/h2,4-5H,3,6-9H2,1H3,(H,15,17)
InChIKeyPQLFTGCKQWKDCL-UHFFFAOYSA-N
XLogP2.03
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxypropyl)-3-nitrobenzamide
CID 112576310
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
CID 115931277
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide (CID 115931099) is 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide is COCCOCCCNC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide?
The InChIKey is PQLFTGCKQWKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-20-8-9-21-7-3-6-15-13(17)10-4-2-5-11(12(10)14)16(18)19/h2,4-5H,3,6-9H2,1H3,(H,15,17).
What are the key properties of 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide?
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide has a molecular weight of 316.74 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide is sourced from PubChem (CID 115931099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).