azane;nitrourea

CH6N4O3 — CID 160964499

IUPACazane;nitrourea
SMILESN.NC(=O)N[N+](=O)[O-]
InChIInChI=1S/CH3N3O3.H3N/c2-1(5)3-4(6)7;/h(H3,2,3,5);1H3
InChIKeySKFPAENRABDQBM-UHFFFAOYSA-N
MW122.08 g/mol
LogP-0.99
Rot. Bonds1

About azane;nitrourea

azane;nitrourea (PubChem CID 160964499) has the molecular formula CH6N4O3 and a molecular weight of 122.08 g/mol. Its IUPAC name is azane;nitrourea.

Molecular Properties

Compound Nameazane;nitrourea
PubChem CID160964499
Molecular FormulaCH6N4O3
Molecular Weight122.08 g/mol
Exact Mass122.04
IUPAC Nameazane;nitrourea
SMILESN.NC(=O)N[N+](=O)[O-]
InChIInChI=1S/CH3N3O3.H3N/c2-1(5)3-4(6)7;/h(H3,2,3,5);1H3
InChIKeySKFPAENRABDQBM-UHFFFAOYSA-N
XLogP-0.99
TPSA133.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.08
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 azane;nitrourea?
The IUPAC name of azane;nitrourea (CID 160964499) is azane;nitrourea.
What is the SMILES notation for azane;nitrourea?
The canonical SMILES for azane;nitrourea is N.NC(=O)N[N+](=O)[O-].
What is the InChIKey of azane;nitrourea?
The InChIKey is SKFPAENRABDQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3N3O3.H3N/c2-1(5)3-4(6)7;/h(H3,2,3,5);1H3.
What are the key properties of azane;nitrourea?
azane;nitrourea has a molecular weight of 122.08 g/mol, XLogP of -0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;nitrourea is sourced from PubChem (CID 160964499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).