1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C12H10BrN3O5 — CID 60792491

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(Cc2ccc([N+](=O)[O-])cc2Br)C(=O)CC1
InChIInChI=1S/C12H10BrN3O5/c13-9-5-8(16(20)21)2-1-7(9)6-15-11(17)4-3-10(14-15)12(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyGIUYDDZDMFCZAX-UHFFFAOYSA-N
MW356.13 g/mol
LogP1.92
Rot. Bonds4

About 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 60792491) has the molecular formula C12H10BrN3O5 and a molecular weight of 356.13 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID60792491
Molecular FormulaC12H10BrN3O5
Molecular Weight356.13 g/mol
Exact Mass354.98
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(Cc2ccc([N+](=O)[O-])cc2Br)C(=O)CC1
InChIInChI=1S/C12H10BrN3O5/c13-9-5-8(16(20)21)2-1-7(9)6-15-11(17)4-3-10(14-15)12(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyGIUYDDZDMFCZAX-UHFFFAOYSA-N
XLogP1.92
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 63062455
4,5-dibromo-2-[(2-bromo-4-nitrophenyl)methyl]pyridazin-3-one
CID 114386322
1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79114040
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
3-[(2-bromo-4-nitrophenyl)methyl]-1-methylimidazolidine-2,4-dione
CID 86798983
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435837
3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469883
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 60792491) is 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is O=C(O)C1=NN(Cc2ccc([N+](=O)[O-])cc2Br)C(=O)CC1.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is GIUYDDZDMFCZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O5/c13-9-5-8(16(20)21)2-1-7(9)6-15-11(17)4-3-10(14-15)12(18)19/h1-2,5H,3-4,6H2,(H,18,19).
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 356.13 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 60792491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).