3,3-dinitrocyclohexa-1,5-dien-1-amine

C6H7N3O4 — CID 88617199

IUPAC3,3-dinitrocyclohexa-1,5-dien-1-amine
SMILESNC1=CC([N+](=O)[O-])([N+](=O)[O-])CC=C1
InChIInChI=1S/C6H7N3O4/c7-5-2-1-3-6(4-5,8(10)11)9(12)13/h1-2,4H,3,7H2
InChIKeyBGYAVJCVMZWCLR-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.04
Rot. Bonds2

About 3,3-dinitrocyclohexa-1,5-dien-1-amine

3,3-dinitrocyclohexa-1,5-dien-1-amine (PubChem CID 88617199) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 3,3-dinitrocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,3-dinitrocyclohexa-1,5-dien-1-amine
PubChem CID88617199
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name3,3-dinitrocyclohexa-1,5-dien-1-amine
SMILESNC1=CC([N+](=O)[O-])([N+](=O)[O-])CC=C1
InChIInChI=1S/C6H7N3O4/c7-5-2-1-3-6(4-5,8(10)11)9(12)13/h1-2,4H,3,7H2
InChIKeyBGYAVJCVMZWCLR-UHFFFAOYSA-N
XLogP0.04
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,3-dinitrocyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,3-dinitrocyclohexa-1,5-dien-1-amine (CID 88617199) is 3,3-dinitrocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,3-dinitrocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,3-dinitrocyclohexa-1,5-dien-1-amine is NC1=CC([N+](=O)[O-])([N+](=O)[O-])CC=C1.
What is the InChIKey of 3,3-dinitrocyclohexa-1,5-dien-1-amine?
The InChIKey is BGYAVJCVMZWCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c7-5-2-1-3-6(4-5,8(10)11)9(12)13/h1-2,4H,3,7H2.
What are the key properties of 3,3-dinitrocyclohexa-1,5-dien-1-amine?
3,3-dinitrocyclohexa-1,5-dien-1-amine has a molecular weight of 185.14 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitrocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 88617199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).