3-(3-amino-4-nitrophenoxy)-4-nitroaniline

C12H10N4O5 — CID 71375971

IUPAC3-(3-amino-4-nitrophenoxy)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])c(N)c2)c1
InChIInChI=1S/C12H10N4O5/c13-7-1-3-11(16(19)20)12(5-7)21-8-2-4-10(15(17)18)9(14)6-8/h1-6H,13-14H2
InChIKeyMRPCPXNKCUAQLE-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.46
Rot. Bonds4

About 3-(3-amino-4-nitrophenoxy)-4-nitroaniline

3-(3-amino-4-nitrophenoxy)-4-nitroaniline (PubChem CID 71375971) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-(3-amino-4-nitrophenoxy)-4-nitroaniline.

Molecular Properties

Compound Name3-(3-amino-4-nitrophenoxy)-4-nitroaniline
PubChem CID71375971
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name3-(3-amino-4-nitrophenoxy)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])c(N)c2)c1
InChIInChI=1S/C12H10N4O5/c13-7-1-3-11(16(19)20)12(5-7)21-8-2-4-10(15(17)18)9(14)6-8/h1-6H,13-14H2
InChIKeyMRPCPXNKCUAQLE-UHFFFAOYSA-N
XLogP2.46
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
5-(2-chloro-5-nitrophenoxy)-2-nitroaniline
CID 106752058
5-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
5-(2-bromo-4-methylphenoxy)-2-nitroaniline
CID 106751987
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
2-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 106751963
3-(2-nitrophenoxy)aniline
CID 12638058

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitrophenoxy)-4-nitroaniline?
The IUPAC name of 3-(3-amino-4-nitrophenoxy)-4-nitroaniline (CID 71375971) is 3-(3-amino-4-nitrophenoxy)-4-nitroaniline.
What is the SMILES notation for 3-(3-amino-4-nitrophenoxy)-4-nitroaniline?
The canonical SMILES for 3-(3-amino-4-nitrophenoxy)-4-nitroaniline is Nc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])c(N)c2)c1.
What is the InChIKey of 3-(3-amino-4-nitrophenoxy)-4-nitroaniline?
The InChIKey is MRPCPXNKCUAQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c13-7-1-3-11(16(19)20)12(5-7)21-8-2-4-10(15(17)18)9(14)6-8/h1-6H,13-14H2.
What are the key properties of 3-(3-amino-4-nitrophenoxy)-4-nitroaniline?
3-(3-amino-4-nitrophenoxy)-4-nitroaniline has a molecular weight of 290.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-nitrophenoxy)-4-nitroaniline is sourced from PubChem (CID 71375971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).