4-nitro-3-[(4-nitrophenoxy)methyl]aniline

C13H11N3O5 — CID 101418307

IUPAC4-nitro-3-[(4-nitrophenoxy)methyl]aniline
SMILESNc1ccc([N+](=O)[O-])c(COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H11N3O5/c14-10-1-6-13(16(19)20)9(7-10)8-21-12-4-2-11(3-5-12)15(17)18/h1-7H,8,14H2
InChIKeyFTSMRPFHKCNXAK-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.66
Rot. Bonds5

About 4-nitro-3-[(4-nitrophenoxy)methyl]aniline

4-nitro-3-[(4-nitrophenoxy)methyl]aniline (PubChem CID 101418307) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-nitro-3-[(4-nitrophenoxy)methyl]aniline.

Molecular Properties

Compound Name4-nitro-3-[(4-nitrophenoxy)methyl]aniline
PubChem CID101418307
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name4-nitro-3-[(4-nitrophenoxy)methyl]aniline
SMILESNc1ccc([N+](=O)[O-])c(COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H11N3O5/c14-10-1-6-13(16(19)20)9(7-10)8-21-12-4-2-11(3-5-12)15(17)18/h1-7H,8,14H2
InChIKeyFTSMRPFHKCNXAK-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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(4-nitrophenoxy)methyl]aniline?
The IUPAC name of 4-nitro-3-[(4-nitrophenoxy)methyl]aniline (CID 101418307) is 4-nitro-3-[(4-nitrophenoxy)methyl]aniline.
What is the SMILES notation for 4-nitro-3-[(4-nitrophenoxy)methyl]aniline?
The canonical SMILES for 4-nitro-3-[(4-nitrophenoxy)methyl]aniline is Nc1ccc([N+](=O)[O-])c(COc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-nitro-3-[(4-nitrophenoxy)methyl]aniline?
The InChIKey is FTSMRPFHKCNXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c14-10-1-6-13(16(19)20)9(7-10)8-21-12-4-2-11(3-5-12)15(17)18/h1-7H,8,14H2.
What are the key properties of 4-nitro-3-[(4-nitrophenoxy)methyl]aniline?
4-nitro-3-[(4-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 4-nitro-3-[(4-nitrophenoxy)methyl]aniline is sourced from PubChem (CID 101418307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).