4-(4-amino-3-nitrophenyl)-2-nitrophenol

C12H9N3O5 — CID 91740397

IUPAC4-(4-amino-3-nitrophenyl)-2-nitrophenol
SMILESNc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O5/c13-9-3-1-7(5-10(9)14(17)18)8-2-4-12(16)11(6-8)15(19)20/h1-6,16H,13H2
InChIKeyYYJGQKPWQOXZML-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.46
Rot. Bonds3

About 4-(4-amino-3-nitrophenyl)-2-nitrophenol

4-(4-amino-3-nitrophenyl)-2-nitrophenol (PubChem CID 91740397) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-(4-amino-3-nitrophenyl)-2-nitrophenol.

Molecular Properties

Compound Name4-(4-amino-3-nitrophenyl)-2-nitrophenol
PubChem CID91740397
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name4-(4-amino-3-nitrophenyl)-2-nitrophenol
SMILESNc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O5/c13-9-3-1-7(5-10(9)14(17)18)8-2-4-12(16)11(6-8)15(19)20/h1-6,16H,13H2
InChIKeyYYJGQKPWQOXZML-UHFFFAOYSA-N
XLogP2.46
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2-nitro-4-phenylphenol
CID 13447
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-(3,4-difluorophenyl)-2-nitrophenol
CID 53221636
ethane;2-nitro-4-phenylphenol
CID 142062484
azane;2,4-dinitrophenol;hydrate
CID 174664401
4-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221610
6-(4-hydroxy-3-nitrophenyl)naphthalen-2-ol
CID 71089393
4-(furan-2-yl)-2-nitrophenol
CID 53221595
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
2,4-dinitroaniline;sulfuric acid
CID 174852217
3-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221609

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-nitrophenyl)-2-nitrophenol?
The IUPAC name of 4-(4-amino-3-nitrophenyl)-2-nitrophenol (CID 91740397) is 4-(4-amino-3-nitrophenyl)-2-nitrophenol.
What is the SMILES notation for 4-(4-amino-3-nitrophenyl)-2-nitrophenol?
The canonical SMILES for 4-(4-amino-3-nitrophenyl)-2-nitrophenol is Nc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-amino-3-nitrophenyl)-2-nitrophenol?
The InChIKey is YYJGQKPWQOXZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c13-9-3-1-7(5-10(9)14(17)18)8-2-4-12(16)11(6-8)15(19)20/h1-6,16H,13H2.
What are the key properties of 4-(4-amino-3-nitrophenyl)-2-nitrophenol?
4-(4-amino-3-nitrophenyl)-2-nitrophenol has a molecular weight of 275.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-nitrophenyl)-2-nitrophenol is sourced from PubChem (CID 91740397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).