3-nitrocyclohepta-2,4,6-triene-1,2-diamine

C7H9N3O2 — CID 143416532

IUPAC3-nitrocyclohepta-2,4,6-triene-1,2-diamine
SMILESNC1=C([N+](=O)[O-])C=CC=CC1N
InChIInChI=1S/C7H9N3O2/c8-5-3-1-2-4-6(7(5)9)10(11)12/h1-5H,8-9H2
InChIKeyBLOPIAYKFQEKNL-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.11
Rot. Bonds1

About 3-nitrocyclohepta-2,4,6-triene-1,2-diamine

3-nitrocyclohepta-2,4,6-triene-1,2-diamine (PubChem CID 143416532) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-nitrocyclohepta-2,4,6-triene-1,2-diamine.

Molecular Properties

Compound Name3-nitrocyclohepta-2,4,6-triene-1,2-diamine
PubChem CID143416532
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name3-nitrocyclohepta-2,4,6-triene-1,2-diamine
SMILESNC1=C([N+](=O)[O-])C=CC=CC1N
InChIInChI=1S/C7H9N3O2/c8-5-3-1-2-4-6(7(5)9)10(11)12/h1-5H,8-9H2
InChIKeyBLOPIAYKFQEKNL-UHFFFAOYSA-N
XLogP-0.11
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-nitrocyclohepta-2,4,6-triene-1,2-diamine?
The IUPAC name of 3-nitrocyclohepta-2,4,6-triene-1,2-diamine (CID 143416532) is 3-nitrocyclohepta-2,4,6-triene-1,2-diamine.
What is the SMILES notation for 3-nitrocyclohepta-2,4,6-triene-1,2-diamine?
The canonical SMILES for 3-nitrocyclohepta-2,4,6-triene-1,2-diamine is NC1=C([N+](=O)[O-])C=CC=CC1N.
What is the InChIKey of 3-nitrocyclohepta-2,4,6-triene-1,2-diamine?
The InChIKey is BLOPIAYKFQEKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c8-5-3-1-2-4-6(7(5)9)10(11)12/h1-5H,8-9H2.
What are the key properties of 3-nitrocyclohepta-2,4,6-triene-1,2-diamine?
3-nitrocyclohepta-2,4,6-triene-1,2-diamine has a molecular weight of 167.17 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrocyclohepta-2,4,6-triene-1,2-diamine is sourced from PubChem (CID 143416532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).