1-amino-4-nitrocyclohexa-2,4-dien-1-ol

C6H8N2O3 — CID 22002613

IUPAC1-amino-4-nitrocyclohexa-2,4-dien-1-ol
SMILESNC1(O)C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C6H8N2O3/c7-6(9)3-1-5(2-4-6)8(10)11/h1-3,9H,4,7H2
InChIKeyXAEPMJCFYFGXKY-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.25
Rot. Bonds1

About 1-amino-4-nitrocyclohexa-2,4-dien-1-ol

1-amino-4-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 22002613) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 1-amino-4-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-amino-4-nitrocyclohexa-2,4-dien-1-ol
PubChem CID22002613
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name1-amino-4-nitrocyclohexa-2,4-dien-1-ol
SMILESNC1(O)C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C6H8N2O3/c7-6(9)3-1-5(2-4-6)8(10)11/h1-3,9H,4,7H2
InChIKeyXAEPMJCFYFGXKY-UHFFFAOYSA-N
XLogP-0.25
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-amino-4-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-amino-4-nitrocyclohexa-2,4-dien-1-ol (CID 22002613) is 1-amino-4-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-amino-4-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-amino-4-nitrocyclohexa-2,4-dien-1-ol is NC1(O)C=CC([N+](=O)[O-])=CC1.
What is the InChIKey of 1-amino-4-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is XAEPMJCFYFGXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c7-6(9)3-1-5(2-4-6)8(10)11/h1-3,9H,4,7H2.
What are the key properties of 1-amino-4-nitrocyclohexa-2,4-dien-1-ol?
1-amino-4-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 156.14 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 22002613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).