N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide

C13H14Cl2N2O4 — CID 103857603

IUPACN-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide
SMILESC=CCCOCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14Cl2N2O4/c1-2-3-5-21-6-4-16-13(18)9-7-10(14)12(15)11(8-9)17(19)20/h2,7-8H,1,3-6H2,(H,16,18)
InChIKeyAZWNPICTCNCKOM-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.22
Rot. Bonds8

About N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide

N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide (PubChem CID 103857603) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide
PubChem CID103857603
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC NameN-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide
SMILESC=CCCOCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14Cl2N2O4/c1-2-3-5-21-6-4-16-13(18)9-7-10(14)12(15)11(8-9)17(19)20/h2,7-8H,1,3-6H2,(H,16,18)
InChIKeyAZWNPICTCNCKOM-UHFFFAOYSA-N
XLogP3.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

4-amino-N-(2-but-3-enoxyethyl)-3,5-dichlorobenzamide
CID 103874570
N-(2-but-3-enoxyethyl)-3-chloro-4-iodobenzamide
CID 113339522
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
3-chloro-N-(2-ethoxyethyl)-4-hydrazinyl-5-nitrobenzamide
CID 62234304
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide?
The IUPAC name of N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide (CID 103857603) is N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide?
The canonical SMILES for N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide is C=CCCOCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide?
The InChIKey is AZWNPICTCNCKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-2-3-5-21-6-4-16-13(18)9-7-10(14)12(15)11(8-9)17(19)20/h2,7-8H,1,3-6H2,(H,16,18).
What are the key properties of N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide?
N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide has a molecular weight of 333.17 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide is sourced from PubChem (CID 103857603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).