3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide

C12H11N5O4 — CID 116788082

IUPAC3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
SMILESCNc1cccc(C(=O)Nc2ccc(=O)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4/c1-13-8-4-2-3-7(11(8)17(20)21)12(19)14-9-5-6-10(18)16-15-9/h2-6,13H,1H3,(H,16,18)(H,14,15,19)
InChIKeyRSGVSPRCVCYMQK-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.97
Rot. Bonds4

About 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide

3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide (PubChem CID 116788082) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide.

Molecular Properties

Compound Name3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
PubChem CID116788082
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
SMILESCNc1cccc(C(=O)Nc2ccc(=O)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4/c1-13-8-4-2-3-7(11(8)17(20)21)12(19)14-9-5-6-10(18)16-15-9/h2-6,13H,1H3,(H,16,18)(H,14,15,19)
InChIKeyRSGVSPRCVCYMQK-UHFFFAOYSA-N
XLogP0.97
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.97
H-Bond Donors ≤ 53
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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Related Compounds

N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 115548311
3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
CID 115548768
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
3-(methylamino)-2-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 115548346
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548885
N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548532
3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115548761
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408432
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide?
The IUPAC name of 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide (CID 116788082) is 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide.
What is the SMILES notation for 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide?
The canonical SMILES for 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide is CNc1cccc(C(=O)Nc2ccc(=O)[nH]n2)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide?
The InChIKey is RSGVSPRCVCYMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-13-8-4-2-3-7(11(8)17(20)21)12(19)14-9-5-6-10(18)16-15-9/h2-6,13H,1H3,(H,16,18)(H,14,15,19).
What are the key properties of 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide?
3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide has a molecular weight of 289.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide is sourced from PubChem (CID 116788082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).