N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline

C15H14N2O5 — CID 60504910

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O5/c18-17(19)13-4-2-1-3-12(13)16-7-8-20-11-5-6-14-15(9-11)22-10-21-14/h1-6,9,16H,7-8,10H2
InChIKeySMRQFZJARRSBMT-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.81
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline (PubChem CID 60504910) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline
PubChem CID60504910
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14N2O5/c18-17(19)13-4-2-1-3-12(13)16-7-8-20-11-5-6-14-15(9-11)22-10-21-14/h1-6,9,16H,7-8,10H2
InChIKeySMRQFZJARRSBMT-UHFFFAOYSA-N
XLogP2.81
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111379646
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111845776
2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide
CID 55964288
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]quinoxalin-2-amine
CID 60504727
1,3-benzodioxol-5-ylmethyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8746243
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]quinazolin-4-amine;hydrochloride
CID 24845741
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline (CID 60504910) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline?
The InChIKey is SMRQFZJARRSBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c18-17(19)13-4-2-1-3-12(13)16-7-8-20-11-5-6-14-15(9-11)22-10-21-14/h1-6,9,16H,7-8,10H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline has a molecular weight of 302.29 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline is sourced from PubChem (CID 60504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).