3-(3-amino-2,4,6-trinitroanilino)phenol

C12H9N5O7 — CID 3808908

IUPAC3-(3-amino-2,4,6-trinitroanilino)phenol
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Nc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O7/c13-10-8(15(19)20)5-9(16(21)22)11(12(10)17(23)24)14-6-2-1-3-7(18)4-6/h1-5,14,18H,13H2
InChIKeyWECXZTJZTKRMFL-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.44
Rot. Bonds5

About 3-(3-amino-2,4,6-trinitroanilino)phenol

3-(3-amino-2,4,6-trinitroanilino)phenol (PubChem CID 3808908) has the molecular formula C12H9N5O7 and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-(3-amino-2,4,6-trinitroanilino)phenol.

Molecular Properties

Compound Name3-(3-amino-2,4,6-trinitroanilino)phenol
PubChem CID3808908
Molecular FormulaC12H9N5O7
Molecular Weight335.23 g/mol
Exact Mass335.05
IUPAC Name3-(3-amino-2,4,6-trinitroanilino)phenol
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Nc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O7/c13-10-8(15(19)20)5-9(16(21)22)11(12(10)17(23)24)14-6-2-1-3-7(18)4-6/h1-5,14,18H,13H2
InChIKeyWECXZTJZTKRMFL-UHFFFAOYSA-N
XLogP2.44
TPSA187.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464
3-[(4-nitro-3-pyridinyl)amino]phenol
CID 22164899
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
5-(3-aminoanilino)-2-nitrophenol
CID 118874786
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 22706673
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
2-nitrobenzene-1,3-diol;2-nitrobenzene-1,4-diol
CID 162059656
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
N-cyclopropyl-4-(3-hydroxyanilino)-3-nitrobenzamide
CID 84819035
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2,4,6-trinitroanilino)phenol?
The IUPAC name of 3-(3-amino-2,4,6-trinitroanilino)phenol (CID 3808908) is 3-(3-amino-2,4,6-trinitroanilino)phenol.
What is the SMILES notation for 3-(3-amino-2,4,6-trinitroanilino)phenol?
The canonical SMILES for 3-(3-amino-2,4,6-trinitroanilino)phenol is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Nc2cccc(O)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-2,4,6-trinitroanilino)phenol?
The InChIKey is WECXZTJZTKRMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O7/c13-10-8(15(19)20)5-9(16(21)22)11(12(10)17(23)24)14-6-2-1-3-7(18)4-6/h1-5,14,18H,13H2.
What are the key properties of 3-(3-amino-2,4,6-trinitroanilino)phenol?
3-(3-amino-2,4,6-trinitroanilino)phenol has a molecular weight of 335.23 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,4,6-trinitroanilino)phenol is sourced from PubChem (CID 3808908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).