ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine

C9H13N3O2 — CID 145307710

IUPACethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine
SMILESCC.[H]/N=C1/C([N+](=O)[O-])=CC=C(C)/C1=N\[H]
InChIInChI=1S/C7H7N3O2.C2H6/c1-4-2-3-5(10(11)12)7(9)6(4)8;1-2/h2-3,8-9H,1H3;1-2H3/b8-6+,9-7-;
InChIKeyZOLAOPPMIPEXJR-ULCBHPGJSA-N
MW195.22 g/mol
LogP2.17
Rot. Bonds1

About ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine

ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine (PubChem CID 145307710) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Nameethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine
PubChem CID145307710
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine
SMILESCC.[H]/N=C1/C([N+](=O)[O-])=CC=C(C)/C1=N\[H]
InChIInChI=1S/C7H7N3O2.C2H6/c1-4-2-3-5(10(11)12)7(9)6(4)8;1-2/h2-3,8-9H,1H3;1-2H3/b8-6+,9-7-;
InChIKeyZOLAOPPMIPEXJR-ULCBHPGJSA-N
XLogP2.17
TPSA90.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine (CID 145307710) is ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine is CC.[H]/N=C1/C([N+](=O)[O-])=CC=C(C)/C1=N\[H].
What is the InChIKey of ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine?
The InChIKey is ZOLAOPPMIPEXJR-ULCBHPGJSA-N. The full InChI is InChI=1S/C7H7N3O2.C2H6/c1-4-2-3-5(10(11)12)7(9)6(4)8;1-2/h2-3,8-9H,1H3;1-2H3/b8-6+,9-7-;.
What are the key properties of ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine?
ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine has a molecular weight of 195.22 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-6-nitrocyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 145307710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).