4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene

C7H8IN2O3- — CID 163790819

IUPAC4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene
SMILESCC1=CN([O-])I=C(C)C([N+](=O)[O-])=C1
InChIInChI=1S/C7H8IN2O3/c1-5-3-7(10(12)13)6(2)8-9(11)4-5/h3-4H,1-2H3/q-1
InChIKeyMWOJNZMLZWOPOS-UHFFFAOYSA-N
MW295.06 g/mol
LogP1.94
Rot. Bonds1

About 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene

4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene (PubChem CID 163790819) has the molecular formula C7H8IN2O3- and a molecular weight of 295.06 g/mol. Its IUPAC name is 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene.

Molecular Properties

Compound Name4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene
PubChem CID163790819
Molecular FormulaC7H8IN2O3-
Molecular Weight295.06 g/mol
Exact Mass294.96
IUPAC Name4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene
SMILESCC1=CN([O-])I=C(C)C([N+](=O)[O-])=C1
InChIInChI=1S/C7H8IN2O3/c1-5-3-7(10(12)13)6(2)8-9(11)4-5/h3-4H,1-2H3/q-1
InChIKeyMWOJNZMLZWOPOS-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene?
The IUPAC name of 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene (CID 163790819) is 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene.
What is the SMILES notation for 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene?
The canonical SMILES for 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene is CC1=CN([O-])I=C(C)C([N+](=O)[O-])=C1.
What is the InChIKey of 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene?
The InChIKey is MWOJNZMLZWOPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8IN2O3/c1-5-3-7(10(12)13)6(2)8-9(11)4-5/h3-4H,1-2H3/q-1.
What are the key properties of 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene?
4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene has a molecular weight of 295.06 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-nitro-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-triene is sourced from PubChem (CID 163790819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).