6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol

C6H7N3O5 — CID 22179975

IUPAC6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol
SMILESNC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1O
InChIInChI=1S/C6H7N3O5/c7-6(9(13)14)3-4(8(11)12)1-2-5(6)10/h1-3,5,10H,7H2
InChIKeyDXCYJVKOJUKAGC-UHFFFAOYSA-N
MW201.14 g/mol
LogP-0.99
Rot. Bonds2

About 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol

6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol (PubChem CID 22179975) has the molecular formula C6H7N3O5 and a molecular weight of 201.14 g/mol. Its IUPAC name is 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol
PubChem CID22179975
Molecular FormulaC6H7N3O5
Molecular Weight201.14 g/mol
Exact Mass201.04
IUPAC Name6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol
SMILESNC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1O
InChIInChI=1S/C6H7N3O5/c7-6(9(13)14)3-4(8(11)12)1-2-5(6)10/h1-3,5,10H,7H2
InChIKeyDXCYJVKOJUKAGC-UHFFFAOYSA-N
XLogP-0.99
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol (CID 22179975) is 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol is NC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1O.
What is the InChIKey of 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol?
The InChIKey is DXCYJVKOJUKAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O5/c7-6(9(13)14)3-4(8(11)12)1-2-5(6)10/h1-3,5,10H,7H2.
What are the key properties of 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol?
6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol has a molecular weight of 201.14 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4,6-dinitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 22179975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).