dicalcium;urea;nitrate;nitrite

CH4Ca2N4O6+2 — CID 161317819

IUPACdicalcium;urea;nitrate;nitrite
SMILESNC(N)=O.O=N[O-].O=[N+]([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/CH4N2O.2Ca.NO3.HNO2/c2-1(3)4;;;2-1(3)4;2-1-3/h(H4,2,3,4);;;;(H,2,3)/q;2*+2;-1;/p-1
InChIKeyPPNASZAGHDYMFJ-UHFFFAOYSA-M
MW248.22 g/mol
LogP-1.73
Rot. Bonds

About dicalcium;urea;nitrate;nitrite

dicalcium;urea;nitrate;nitrite (PubChem CID 161317819) has the molecular formula CH4Ca2N4O6+2 and a molecular weight of 248.22 g/mol. Its IUPAC name is dicalcium;urea;nitrate;nitrite.

Molecular Properties

Compound Namedicalcium;urea;nitrate;nitrite
PubChem CID161317819
Molecular FormulaCH4Ca2N4O6+2
Molecular Weight248.22 g/mol
Exact Mass247.94
IUPAC Namedicalcium;urea;nitrate;nitrite
SMILESNC(N)=O.O=N[O-].O=[N+]([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/CH4N2O.2Ca.NO3.HNO2/c2-1(3)4;;;2-1(3)4;2-1-3/h(H4,2,3,4);;;;(H,2,3)/q;2*+2;-1;/p-1
InChIKeyPPNASZAGHDYMFJ-UHFFFAOYSA-M
XLogP-1.73
TPSA187.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dicalcium;urea;nitrate;nitrite?
The IUPAC name of dicalcium;urea;nitrate;nitrite (CID 161317819) is dicalcium;urea;nitrate;nitrite.
What is the SMILES notation for dicalcium;urea;nitrate;nitrite?
The canonical SMILES for dicalcium;urea;nitrate;nitrite is NC(N)=O.O=N[O-].O=[N+]([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;urea;nitrate;nitrite?
The InChIKey is PPNASZAGHDYMFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/CH4N2O.2Ca.NO3.HNO2/c2-1(3)4;;;2-1(3)4;2-1-3/h(H4,2,3,4);;;;(H,2,3)/q;2*+2;-1;/p-1.
What are the key properties of dicalcium;urea;nitrate;nitrite?
dicalcium;urea;nitrate;nitrite has a molecular weight of 248.22 g/mol, XLogP of -1.73, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;urea;nitrate;nitrite is sourced from PubChem (CID 161317819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).