2-nitro-6-[(3-nitrophenoxy)methyl]aniline

C13H11N3O5 — CID 107352074

IUPAC2-nitro-6-[(3-nitrophenoxy)methyl]aniline
SMILESNc1c(COc2cccc([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c14-13-9(3-1-6-12(13)16(19)20)8-21-11-5-2-4-10(7-11)15(17)18/h1-7H,8,14H2
InChIKeyPAJPIWPLZYMNDO-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.66
Rot. Bonds5

About 2-nitro-6-[(3-nitrophenoxy)methyl]aniline

2-nitro-6-[(3-nitrophenoxy)methyl]aniline (PubChem CID 107352074) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-nitro-6-[(3-nitrophenoxy)methyl]aniline.

Molecular Properties

Compound Name2-nitro-6-[(3-nitrophenoxy)methyl]aniline
PubChem CID107352074
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2-nitro-6-[(3-nitrophenoxy)methyl]aniline
SMILESNc1c(COc2cccc([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c14-13-9(3-1-6-12(13)16(19)20)8-21-11-5-2-4-10(7-11)15(17)18/h1-7H,8,14H2
InChIKeyPAJPIWPLZYMNDO-UHFFFAOYSA-N
XLogP2.66
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.66
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

4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
CID 107352365
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
2-nitro-6-[(4-propylphenoxy)methyl]aniline
CID 107352362
6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 32702957
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
3-[(5-chloro-2-nitrophenyl)methoxy]aniline
CID 79579913
2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
CID 107352443
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(3-nitrophenoxy)methyl]aniline?
The IUPAC name of 2-nitro-6-[(3-nitrophenoxy)methyl]aniline (CID 107352074) is 2-nitro-6-[(3-nitrophenoxy)methyl]aniline.
What is the SMILES notation for 2-nitro-6-[(3-nitrophenoxy)methyl]aniline?
The canonical SMILES for 2-nitro-6-[(3-nitrophenoxy)methyl]aniline is Nc1c(COc2cccc([N+](=O)[O-])c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[(3-nitrophenoxy)methyl]aniline?
The InChIKey is PAJPIWPLZYMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c14-13-9(3-1-6-12(13)16(19)20)8-21-11-5-2-4-10(7-11)15(17)18/h1-7H,8,14H2.
What are the key properties of 2-nitro-6-[(3-nitrophenoxy)methyl]aniline?
2-nitro-6-[(3-nitrophenoxy)methyl]aniline has a molecular weight of 289.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(3-nitrophenoxy)methyl]aniline is sourced from PubChem (CID 107352074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).