N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide

C13H17ClN2O4 — CID 82780869

IUPACN-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
SMILESCCCCOCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H17ClN2O4/c1-2-3-7-20-8-6-15-13(17)10-4-5-12(16(18)19)11(14)9-10/h4-5,9H,2-3,6-8H2,1H3,(H,15,17)
InChIKeyAPHRBFYFTXSPNM-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.79
Rot. Bonds8

About N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide

N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide (PubChem CID 82780869) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
PubChem CID82780869
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC NameN-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
SMILESCCCCOCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H17ClN2O4/c1-2-3-7-20-8-6-15-13(17)10-4-5-12(16(18)19)11(14)9-10/h4-5,9H,2-3,6-8H2,1H3,(H,15,17)
InChIKeyAPHRBFYFTXSPNM-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

3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
CID 104864836
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
CID 62177960
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide?
The IUPAC name of N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide (CID 82780869) is N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide.
What is the SMILES notation for N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide?
The canonical SMILES for N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide is CCCCOCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide?
The InChIKey is APHRBFYFTXSPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-2-3-7-20-8-6-15-13(17)10-4-5-12(16(18)19)11(14)9-10/h4-5,9H,2-3,6-8H2,1H3,(H,15,17).
What are the key properties of N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide?
N-(2-butoxyethyl)-3-chloro-4-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 N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide is sourced from PubChem (CID 82780869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).