1-(diaminomethylideneamino)-3-nitrourea

C2H6N6O3 — CID 21122329

IUPAC1-(diaminomethylideneamino)-3-nitrourea
SMILESNC(N)=NNC(=O)N[N+](=O)[O-]
InChIInChI=1S/C2H6N6O3/c3-1(4)5-6-2(9)7-8(10)11/h(H4,3,4,5)(H2,6,7,9)
InChIKeyBBHCCGPLDTVJTR-UHFFFAOYSA-N
MW162.11 g/mol
LogP-2.33
Rot. Bonds2

About 1-(diaminomethylideneamino)-3-nitrourea

1-(diaminomethylideneamino)-3-nitrourea (PubChem CID 21122329) has the molecular formula C2H6N6O3 and a molecular weight of 162.11 g/mol. Its IUPAC name is 1-(diaminomethylideneamino)-3-nitrourea.

Molecular Properties

Compound Name1-(diaminomethylideneamino)-3-nitrourea
PubChem CID21122329
Molecular FormulaC2H6N6O3
Molecular Weight162.11 g/mol
Exact Mass162.05
IUPAC Name1-(diaminomethylideneamino)-3-nitrourea
SMILESNC(N)=NNC(=O)N[N+](=O)[O-]
InChIInChI=1S/C2H6N6O3/c3-1(4)5-6-2(9)7-8(10)11/h(H4,3,4,5)(H2,6,7,9)
InChIKeyBBHCCGPLDTVJTR-UHFFFAOYSA-N
XLogP-2.33
TPSA148.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 1-(diaminomethylideneamino)-3-nitrourea?
The IUPAC name of 1-(diaminomethylideneamino)-3-nitrourea (CID 21122329) is 1-(diaminomethylideneamino)-3-nitrourea.
What is the SMILES notation for 1-(diaminomethylideneamino)-3-nitrourea?
The canonical SMILES for 1-(diaminomethylideneamino)-3-nitrourea is NC(N)=NNC(=O)N[N+](=O)[O-].
What is the InChIKey of 1-(diaminomethylideneamino)-3-nitrourea?
The InChIKey is BBHCCGPLDTVJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N6O3/c3-1(4)5-6-2(9)7-8(10)11/h(H4,3,4,5)(H2,6,7,9).
What are the key properties of 1-(diaminomethylideneamino)-3-nitrourea?
1-(diaminomethylideneamino)-3-nitrourea has a molecular weight of 162.11 g/mol, XLogP of -2.33, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylideneamino)-3-nitrourea is sourced from PubChem (CID 21122329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).