4-chloro-6-imino-5-nitro-1,3-diazinan-2-one

C4H5ClN4O3 — CID 178189645

IUPAC4-chloro-6-imino-5-nitro-1,3-diazinan-2-one
SMILES[H]/N=C1\NC(=O)NC(Cl)C1[N+](=O)[O-]
InChIInChI=1S/C4H5ClN4O3/c5-2-1(9(11)12)3(6)8-4(10)7-2/h1-2H,(H3,6,7,8,10)
InChIKeyOSANZUKKNDTUIP-UHFFFAOYSA-N
MW192.56 g/mol
LogP-0.51
Rot. Bonds1

About 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one

4-chloro-6-imino-5-nitro-1,3-diazinan-2-one (PubChem CID 178189645) has the molecular formula C4H5ClN4O3 and a molecular weight of 192.56 g/mol. Its IUPAC name is 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-chloro-6-imino-5-nitro-1,3-diazinan-2-one
PubChem CID178189645
Molecular FormulaC4H5ClN4O3
Molecular Weight192.56 g/mol
Exact Mass192.01
IUPAC Name4-chloro-6-imino-5-nitro-1,3-diazinan-2-one
SMILES[H]/N=C1\NC(=O)NC(Cl)C1[N+](=O)[O-]
InChIInChI=1S/C4H5ClN4O3/c5-2-1(9(11)12)3(6)8-4(10)7-2/h1-2H,(H3,6,7,8,10)
InChIKeyOSANZUKKNDTUIP-UHFFFAOYSA-N
XLogP-0.51
TPSA108.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.56
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one?
The IUPAC name of 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one (CID 178189645) is 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one.
What is the SMILES notation for 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one?
The canonical SMILES for 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one is [H]/N=C1\NC(=O)NC(Cl)C1[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one?
The InChIKey is OSANZUKKNDTUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN4O3/c5-2-1(9(11)12)3(6)8-4(10)7-2/h1-2H,(H3,6,7,8,10).
What are the key properties of 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one?
4-chloro-6-imino-5-nitro-1,3-diazinan-2-one has a molecular weight of 192.56 g/mol, XLogP of -0.51, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-imino-5-nitro-1,3-diazinan-2-one is sourced from PubChem (CID 178189645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).