N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide

C12H16BrN3O2 — CID 106133164

IUPACN-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCC1CCCC(Br)C1)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H16BrN3O2/c13-9-3-1-2-8(6-9)7-14-12(18)10-4-5-11(17)16-15-10/h4-5,8-9H,1-3,6-7H2,(H,14,18)(H,16,17)
InChIKeyISMJWWHTPFDADX-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.45
Rot. Bonds3

About N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 106133164) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID106133164
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCC1CCCC(Br)C1)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H16BrN3O2/c13-9-3-1-2-8(6-9)7-14-12(18)10-4-5-11(17)16-15-10/h4-5,8-9H,1-3,6-7H2,(H,14,18)(H,16,17)
InChIKeyISMJWWHTPFDADX-UHFFFAOYSA-N
XLogP1.45
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 106133164) is N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(NCC1CCCC(Br)C1)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is ISMJWWHTPFDADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-9-3-1-2-8(6-9)7-14-12(18)10-4-5-11(17)16-15-10/h4-5,8-9H,1-3,6-7H2,(H,14,18)(H,16,17).
What are the key properties of N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 106133164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).