4-nitrocyclohexa-1,5-diene-1,4-diamine

C6H9N3O2 — CID 70364881

IUPAC4-nitrocyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)([N+](=O)[O-])C=C1
InChIInChI=1S/C6H9N3O2/c7-5-1-3-6(8,4-2-5)9(10)11/h1-3H,4,7-8H2
InChIKeyLJCPZZABBHKPOV-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.28
Rot. Bonds1

About 4-nitrocyclohexa-1,5-diene-1,4-diamine

4-nitrocyclohexa-1,5-diene-1,4-diamine (PubChem CID 70364881) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 4-nitrocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-nitrocyclohexa-1,5-diene-1,4-diamine
PubChem CID70364881
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name4-nitrocyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)([N+](=O)[O-])C=C1
InChIInChI=1S/C6H9N3O2/c7-5-1-3-6(8,4-2-5)9(10)11/h1-3H,4,7-8H2
InChIKeyLJCPZZABBHKPOV-UHFFFAOYSA-N
XLogP-0.28
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.28
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 4-nitrocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-nitrocyclohexa-1,5-diene-1,4-diamine (CID 70364881) is 4-nitrocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-nitrocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-nitrocyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)([N+](=O)[O-])C=C1.
What is the InChIKey of 4-nitrocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is LJCPZZABBHKPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c7-5-1-3-6(8,4-2-5)9(10)11/h1-3H,4,7-8H2.
What are the key properties of 4-nitrocyclohexa-1,5-diene-1,4-diamine?
4-nitrocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 155.16 g/mol, XLogP of -0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 70364881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).