2,3,4,5,6-pentanitroaniline

C6H2N6O10 — CID 11023554

IUPAC2,3,4,5,6-pentanitroaniline
SMILESNc1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2
InChIKeyXJYDCCKHUXCATF-UHFFFAOYSA-N
MW318.11 g/mol
LogP0.81
Rot. Bonds5

About 2,3,4,5,6-pentanitroaniline

2,3,4,5,6-pentanitroaniline (PubChem CID 11023554) has the molecular formula C6H2N6O10 and a molecular weight of 318.11 g/mol. Its IUPAC name is 2,3,4,5,6-pentanitroaniline.

Molecular Properties

Compound Name2,3,4,5,6-pentanitroaniline
PubChem CID11023554
Molecular FormulaC6H2N6O10
Molecular Weight318.11 g/mol
Exact Mass317.98
IUPAC Name2,3,4,5,6-pentanitroaniline
SMILESNc1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2
InChIKeyXJYDCCKHUXCATF-UHFFFAOYSA-N
XLogP0.81
TPSA241.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.11
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 2,3,4,5,6-pentanitroaniline?
The IUPAC name of 2,3,4,5,6-pentanitroaniline (CID 11023554) is 2,3,4,5,6-pentanitroaniline.
What is the SMILES notation for 2,3,4,5,6-pentanitroaniline?
The canonical SMILES for 2,3,4,5,6-pentanitroaniline is Nc1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2,3,4,5,6-pentanitroaniline?
The InChIKey is XJYDCCKHUXCATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2.
What are the key properties of 2,3,4,5,6-pentanitroaniline?
2,3,4,5,6-pentanitroaniline has a molecular weight of 318.11 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentanitroaniline is sourced from PubChem (CID 11023554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).