N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide

C12H15ClN2O4 — CID 114171390

IUPACN-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
SMILESO=C(NCCCOCCCl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O4/c13-5-8-19-7-2-6-14-12(16)10-3-1-4-11(9-10)15(17)18/h1,3-4,9H,2,5-8H2,(H,14,16)
InChIKeyFWSMGUAJEOPSJS-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.97
Rot. Bonds8

About N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide

N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide (PubChem CID 114171390) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
PubChem CID114171390
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC NameN-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
SMILESO=C(NCCCOCCCl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O4/c13-5-8-19-7-2-6-14-12(16)10-3-1-4-11(9-10)15(17)18/h1,3-4,9H,2,5-8H2,(H,14,16)
InChIKeyFWSMGUAJEOPSJS-UHFFFAOYSA-N
XLogP1.97
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-[3-(2-chloroethoxy)propyl]-2,6-dihydroxybenzamide
CID 106307093
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[3-(2-chloroethoxy)propyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114171349
N-[3-(2-chloroethoxy)propyl]-3-propan-2-yloxybenzamide
CID 106307036
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 123712463

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide (CID 114171390) is N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide is O=C(NCCCOCCCl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide?
The InChIKey is FWSMGUAJEOPSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-5-8-19-7-2-6-14-12(16)10-3-1-4-11(9-10)15(17)18/h1,3-4,9H,2,5-8H2,(H,14,16).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide?
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide is sourced from PubChem (CID 114171390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).