6-nitrocyclohepta[d]imidazol-2-amine

C8H6N4O2 — CID 605334

IUPAC6-nitrocyclohepta[d]imidazol-2-amine
SMILESNc1nc2ccc([N+](=O)[O-])ccc-2n1
InChIInChI=1S/C8H6N4O2/c9-8-10-6-3-1-5(12(13)14)2-4-7(6)11-8/h1-4H,(H2,9,10,11)
InChIKeyKCUSVPOUSXEBLO-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.07
Rot. Bonds1

About 6-nitrocyclohepta[d]imidazol-2-amine

6-nitrocyclohepta[d]imidazol-2-amine (PubChem CID 605334) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 6-nitrocyclohepta[d]imidazol-2-amine.

Molecular Properties

Compound Name6-nitrocyclohepta[d]imidazol-2-amine
PubChem CID605334
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name6-nitrocyclohepta[d]imidazol-2-amine
SMILESNc1nc2ccc([N+](=O)[O-])ccc-2n1
InChIInChI=1S/C8H6N4O2/c9-8-10-6-3-1-5(12(13)14)2-4-7(6)11-8/h1-4H,(H2,9,10,11)
InChIKeyKCUSVPOUSXEBLO-UHFFFAOYSA-N
XLogP1.07
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-nitrocyclohepta[d]imidazol-2-amine?
The IUPAC name of 6-nitrocyclohepta[d]imidazol-2-amine (CID 605334) is 6-nitrocyclohepta[d]imidazol-2-amine.
What is the SMILES notation for 6-nitrocyclohepta[d]imidazol-2-amine?
The canonical SMILES for 6-nitrocyclohepta[d]imidazol-2-amine is Nc1nc2ccc([N+](=O)[O-])ccc-2n1.
What is the InChIKey of 6-nitrocyclohepta[d]imidazol-2-amine?
The InChIKey is KCUSVPOUSXEBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c9-8-10-6-3-1-5(12(13)14)2-4-7(6)11-8/h1-4H,(H2,9,10,11).
What are the key properties of 6-nitrocyclohepta[d]imidazol-2-amine?
6-nitrocyclohepta[d]imidazol-2-amine has a molecular weight of 190.16 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrocyclohepta[d]imidazol-2-amine is sourced from PubChem (CID 605334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).