2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde

C10H7N3O3 — CID 136921467

IUPAC2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde
SMILESO=Cc1[nH]nc2ccc3c(c12)NC(=O)CO3
InChIInChI=1S/C10H7N3O3/c14-3-6-9-5(12-13-6)1-2-7-10(9)11-8(15)4-16-7/h1-3H,4H2,(H,11,15)(H,12,13)
InChIKeyZWGHCKMFZPVIQX-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.71
Rot. Bonds1

About 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde

2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde (PubChem CID 136921467) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde.

Molecular Properties

Compound Name2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde
PubChem CID136921467
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde
SMILESO=Cc1[nH]nc2ccc3c(c12)NC(=O)CO3
InChIInChI=1S/C10H7N3O3/c14-3-6-9-5(12-13-6)1-2-7-10(9)11-8(15)4-16-7/h1-3H,4H2,(H,11,15)(H,12,13)
InChIKeyZWGHCKMFZPVIQX-UHFFFAOYSA-N
XLogP0.71
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117404208
6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one
CID 167249450
5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 117332229
3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal
CID 117312039
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
6-ethenyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 118798842
3-oxo-4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
CID 118380684
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
CID 76611328
2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbaldehyde
CID 84767255
6-bromo-5-phenoxy-4H-1,4-benzoxazin-3-one
CID 118093821

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde?
The IUPAC name of 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde (CID 136921467) is 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde.
What is the SMILES notation for 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde?
The canonical SMILES for 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde is O=Cc1[nH]nc2ccc3c(c12)NC(=O)CO3.
What is the InChIKey of 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde?
The InChIKey is ZWGHCKMFZPVIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c14-3-6-9-5(12-13-6)1-2-7-10(9)11-8(15)4-16-7/h1-3H,4H2,(H,11,15)(H,12,13).
What are the key properties of 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde?
2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde has a molecular weight of 217.18 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,8-dihydropyrazolo[4,3-f][1,4]benzoxazine-9-carbaldehyde is sourced from PubChem (CID 136921467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).