carbamic acid;1,2,4-trioxocane-5,8-dione

C6H9NO7 — CID 175568588

IUPACcarbamic acid;1,2,4-trioxocane-5,8-dione
SMILESNC(=O)O.O=C1CCC(=O)OOCO1
InChIInChI=1S/C5H6O5.CH3NO2/c6-4-1-2-5(7)10-9-3-8-4;2-1(3)4/h1-3H2;2H2,(H,3,4)
InChIKeyAIXKYUOIPVXDPY-UHFFFAOYSA-N
MW207.14 g/mol
LogP-0.62
Rot. Bonds

About carbamic acid;1,2,4-trioxocane-5,8-dione

carbamic acid;1,2,4-trioxocane-5,8-dione (PubChem CID 175568588) has the molecular formula C6H9NO7 and a molecular weight of 207.14 g/mol. Its IUPAC name is carbamic acid;1,2,4-trioxocane-5,8-dione.

Molecular Properties

Compound Namecarbamic acid;1,2,4-trioxocane-5,8-dione
PubChem CID175568588
Molecular FormulaC6H9NO7
Molecular Weight207.14 g/mol
Exact Mass207.04
IUPAC Namecarbamic acid;1,2,4-trioxocane-5,8-dione
SMILESNC(=O)O.O=C1CCC(=O)OOCO1
InChIInChI=1S/C5H6O5.CH3NO2/c6-4-1-2-5(7)10-9-3-8-4;2-1(3)4/h1-3H2;2H2,(H,3,4)
InChIKeyAIXKYUOIPVXDPY-UHFFFAOYSA-N
XLogP-0.62
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;1,2,4-trioxocane-5,8-dione?
The IUPAC name of carbamic acid;1,2,4-trioxocane-5,8-dione (CID 175568588) is carbamic acid;1,2,4-trioxocane-5,8-dione.
What is the SMILES notation for carbamic acid;1,2,4-trioxocane-5,8-dione?
The canonical SMILES for carbamic acid;1,2,4-trioxocane-5,8-dione is NC(=O)O.O=C1CCC(=O)OOCO1.
What is the InChIKey of carbamic acid;1,2,4-trioxocane-5,8-dione?
The InChIKey is AIXKYUOIPVXDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5.CH3NO2/c6-4-1-2-5(7)10-9-3-8-4;2-1(3)4/h1-3H2;2H2,(H,3,4).
What are the key properties of carbamic acid;1,2,4-trioxocane-5,8-dione?
carbamic acid;1,2,4-trioxocane-5,8-dione has a molecular weight of 207.14 g/mol, XLogP of -0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;1,2,4-trioxocane-5,8-dione is sourced from PubChem (CID 175568588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).