N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine

C7H9N3O5 — CID 87600311

IUPACN-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine
SMILESCC1C([N+](=O)[O-])=CC=CC1(NO)[N+](=O)[O-]
InChIInChI=1S/C7H9N3O5/c1-5-6(9(12)13)3-2-4-7(5,8-11)10(14)15/h2-5,8,11H,1H3
InChIKeyUANUCTOZTTUCSR-UHFFFAOYSA-N
MW215.17 g/mol
LogP0.30
Rot. Bonds3

About N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine

N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine (PubChem CID 87600311) has the molecular formula C7H9N3O5 and a molecular weight of 215.17 g/mol. Its IUPAC name is N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine.

Molecular Properties

Compound NameN-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine
PubChem CID87600311
Molecular FormulaC7H9N3O5
Molecular Weight215.17 g/mol
Exact Mass215.05
IUPAC NameN-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine
SMILESCC1C([N+](=O)[O-])=CC=CC1(NO)[N+](=O)[O-]
InChIInChI=1S/C7H9N3O5/c1-5-6(9(12)13)3-2-4-7(5,8-11)10(14)15/h2-5,8,11H,1H3
InChIKeyUANUCTOZTTUCSR-UHFFFAOYSA-N
XLogP0.30
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine?
The IUPAC name of N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine (CID 87600311) is N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine.
What is the SMILES notation for N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine?
The canonical SMILES for N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine is CC1C([N+](=O)[O-])=CC=CC1(NO)[N+](=O)[O-].
What is the InChIKey of N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine?
The InChIKey is UANUCTOZTTUCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5/c1-5-6(9(12)13)3-2-4-7(5,8-11)10(14)15/h2-5,8,11H,1H3.
What are the key properties of N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine?
N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine has a molecular weight of 215.17 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-yl)hydroxylamine is sourced from PubChem (CID 87600311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).