N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide

C16H13ClN2O5 — CID 18159591

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H13ClN2O5/c17-13-3-2-11(19(21)22)8-12(13)16(20)18-6-5-10-1-4-14-15(7-10)24-9-23-14/h1-4,7-8H,5-6,9H2,(H,18,20)
InChIKeyMFSAOGMFPUNVNF-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide (PubChem CID 18159591) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
PubChem CID18159591
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H13ClN2O5/c17-13-3-2-11(19(21)22)8-12(13)16(20)18-6-5-10-1-4-14-15(7-10)24-9-23-14/h1-4,7-8H,5-6,9H2,(H,18,20)
InChIKeyMFSAOGMFPUNVNF-UHFFFAOYSA-N
XLogP2.95
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
CID 22467580
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine
CID 16564066
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide (CID 18159591) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide is O=C(NCCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide?
The InChIKey is MFSAOGMFPUNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-13-3-2-11(19(21)22)8-12(13)16(20)18-6-5-10-1-4-14-15(7-10)24-9-23-14/h1-4,7-8H,5-6,9H2,(H,18,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide has a molecular weight of 348.74 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 18159591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).