2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline

C14H12N2O5 — CID 62194475

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O5/c15-12-3-1-10(16(17)18)5-9(12)7-19-11-2-4-13-14(6-11)21-8-20-13/h1-6H,7-8,15H2
InChIKeyPHGHGKPMWYPSJA-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.48
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline

2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline (PubChem CID 62194475) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
PubChem CID62194475
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O5/c15-12-3-1-10(16(17)18)5-9(12)7-19-11-2-4-13-14(6-11)21-8-20-13/h1-6H,7-8,15H2
InChIKeyPHGHGKPMWYPSJA-UHFFFAOYSA-N
XLogP2.48
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline
CID 79582670
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
CID 43509360
2-(1,3-benzodioxol-5-yloxy)-N-(2-chloro-5-nitrophenyl)acetamide
CID 17310210
2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde
CID 28888032
2-(1,3-benzodioxol-5-yloxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 17310218
4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
CID 62188360
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 7509245
2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline (CID 62194475) is 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1COc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline?
The InChIKey is PHGHGKPMWYPSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-12-3-1-10(16(17)18)5-9(12)7-19-11-2-4-13-14(6-11)21-8-20-13/h1-6H,7-8,15H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline?
2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline has a molecular weight of 288.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline is sourced from PubChem (CID 62194475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).