carbamic acid;cyclohex-3-en-1-imine

C8H15N3O4 — CID 67757658

IUPACcarbamic acid;cyclohex-3-en-1-imine
SMILESNC(=O)O.NC(=O)O.[H]/N=C1\CC=CCC1
InChIInChI=1S/C6H9N.2CH3NO2/c7-6-4-2-1-3-5-6;2*2-1(3)4/h1-2,7H,3-5H2;2*2H2,(H,3,4)/b7-6+;;
InChIKeyZWAGPDZXWADVTD-KMXZHCNGSA-N
MW217.23 g/mol
LogP0.99
Rot. Bonds

About carbamic acid;cyclohex-3-en-1-imine

carbamic acid;cyclohex-3-en-1-imine (PubChem CID 67757658) has the molecular formula C8H15N3O4 and a molecular weight of 217.23 g/mol. Its IUPAC name is carbamic acid;cyclohex-3-en-1-imine.

Molecular Properties

Compound Namecarbamic acid;cyclohex-3-en-1-imine
PubChem CID67757658
Molecular FormulaC8H15N3O4
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Namecarbamic acid;cyclohex-3-en-1-imine
SMILESNC(=O)O.NC(=O)O.[H]/N=C1\CC=CCC1
InChIInChI=1S/C6H9N.2CH3NO2/c7-6-4-2-1-3-5-6;2*2-1(3)4/h1-2,7H,3-5H2;2*2H2,(H,3,4)/b7-6+;;
InChIKeyZWAGPDZXWADVTD-KMXZHCNGSA-N
XLogP0.99
TPSA150.49 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;cyclohex-3-en-1-imine?
The IUPAC name of carbamic acid;cyclohex-3-en-1-imine (CID 67757658) is carbamic acid;cyclohex-3-en-1-imine.
What is the SMILES notation for carbamic acid;cyclohex-3-en-1-imine?
The canonical SMILES for carbamic acid;cyclohex-3-en-1-imine is NC(=O)O.NC(=O)O.[H]/N=C1\CC=CCC1.
What is the InChIKey of carbamic acid;cyclohex-3-en-1-imine?
The InChIKey is ZWAGPDZXWADVTD-KMXZHCNGSA-N. The full InChI is InChI=1S/C6H9N.2CH3NO2/c7-6-4-2-1-3-5-6;2*2-1(3)4/h1-2,7H,3-5H2;2*2H2,(H,3,4)/b7-6+;;.
What are the key properties of carbamic acid;cyclohex-3-en-1-imine?
carbamic acid;cyclohex-3-en-1-imine has a molecular weight of 217.23 g/mol, XLogP of 0.99, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;cyclohex-3-en-1-imine is sourced from PubChem (CID 67757658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).