N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide

C12H15ClN2O4 — CID 114171314

IUPACN-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
SMILESO=C(NCCCOCCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15ClN2O4/c13-6-9-19-8-1-7-14-12(16)10-2-4-11(5-3-10)15(17)18/h2-5H,1,6-9H2,(H,14,16)
InChIKeyURIHJBWFFJSYKK-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.97
Rot. Bonds8

About N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide

N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide (PubChem CID 114171314) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
PubChem CID114171314
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC NameN-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
SMILESO=C(NCCCOCCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15ClN2O4/c13-6-9-19-8-1-7-14-12(16)10-2-4-11(5-3-10)15(17)18/h2-5H,1,6-9H2,(H,14,16)
InChIKeyURIHJBWFFJSYKK-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-chloropropyl)-4-nitrobenzamide
CID 3421653
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide
CID 114309382
N-[3-(2-chloroethoxy)propyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114171349
CID 23358530
CID 23358530
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
N-(3-methoxypropyl)-4-[(4-nitrobenzoyl)amino]benzamide
CID 17204997
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
4-nitro-N-(7-nitro-6-oxoheptyl)benzamide
CID 2345171
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide (CID 114171314) is N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide is O=C(NCCCOCCCl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide?
The InChIKey is URIHJBWFFJSYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-6-9-19-8-1-7-14-12(16)10-2-4-11(5-3-10)15(17)18/h2-5H,1,6-9H2,(H,14,16).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide?
N-[3-(2-chloroethoxy)propyl]-4-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]-4-nitrobenzamide is sourced from PubChem (CID 114171314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).