4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one

C12H18N4O3 — CID 71470180

IUPAC4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one
SMILESCc1nn(C2CCCCCC2)c(=O)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(13)12(17)15(14-8)9-6-4-2-3-5-7-9/h9H,2-7,13H2,1H3
InChIKeyKPOYQYIZYJZERC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.94
Rot. Bonds2

About 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one

4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one (PubChem CID 71470180) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one.

Molecular Properties

Compound Name4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one
PubChem CID71470180
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one
SMILESCc1nn(C2CCCCCC2)c(=O)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(13)12(17)15(14-8)9-6-4-2-3-5-7-9/h9H,2-7,13H2,1H3
InChIKeyKPOYQYIZYJZERC-UHFFFAOYSA-N
XLogP1.94
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one?
The IUPAC name of 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one (CID 71470180) is 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one.
What is the SMILES notation for 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one?
The canonical SMILES for 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one is Cc1nn(C2CCCCCC2)c(=O)c(N)c1[N+](=O)[O-].
What is the InChIKey of 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one?
The InChIKey is KPOYQYIZYJZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(13)12(17)15(14-8)9-6-4-2-3-5-7-9/h9H,2-7,13H2,1H3.
What are the key properties of 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one?
4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one has a molecular weight of 266.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one is sourced from PubChem (CID 71470180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).