nitrosourea;nitrourea

C2H6N6O5 — CID 160513443

IUPACnitrosourea;nitrourea
SMILESNC(=O)NN=O.NC(=O)N[N+](=O)[O-]
InChIInChI=1S/CH3N3O3.CH3N3O2/c2-1(5)3-4(6)7;2-1(5)3-4-6/h(H3,2,3,5);(H3,2,3,5,6)
InChIKeyQTILRWYIYBSLBF-UHFFFAOYSA-N
MW194.11 g/mol
LogP-1.82
Rot. Bonds2

About nitrosourea;nitrourea

nitrosourea;nitrourea (PubChem CID 160513443) has the molecular formula C2H6N6O5 and a molecular weight of 194.11 g/mol. Its IUPAC name is nitrosourea;nitrourea.

Molecular Properties

Compound Namenitrosourea;nitrourea
PubChem CID160513443
Molecular FormulaC2H6N6O5
Molecular Weight194.11 g/mol
Exact Mass194.04
IUPAC Namenitrosourea;nitrourea
SMILESNC(=O)NN=O.NC(=O)N[N+](=O)[O-]
InChIInChI=1S/CH3N3O3.CH3N3O2/c2-1(5)3-4(6)7;2-1(5)3-4-6/h(H3,2,3,5);(H3,2,3,5,6)
InChIKeyQTILRWYIYBSLBF-UHFFFAOYSA-N
XLogP-1.82
TPSA182.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 nitrosourea;nitrourea?
The IUPAC name of nitrosourea;nitrourea (CID 160513443) is nitrosourea;nitrourea.
What is the SMILES notation for nitrosourea;nitrourea?
The canonical SMILES for nitrosourea;nitrourea is NC(=O)NN=O.NC(=O)N[N+](=O)[O-].
What is the InChIKey of nitrosourea;nitrourea?
The InChIKey is QTILRWYIYBSLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3N3O3.CH3N3O2/c2-1(5)3-4(6)7;2-1(5)3-4-6/h(H3,2,3,5);(H3,2,3,5,6).
What are the key properties of nitrosourea;nitrourea?
nitrosourea;nitrourea has a molecular weight of 194.11 g/mol, XLogP of -1.82, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitrosourea;nitrourea is sourced from PubChem (CID 160513443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).