8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole

C10H7N3O3 — CID 132606534

IUPAC8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole
SMILESO=[N+]([O-])c1ccc2c(c1)-c1[nH]ncc1CO2
InChIInChI=1S/C10H7N3O3/c14-13(15)7-1-2-9-8(3-7)10-6(5-16-9)4-11-12-10/h1-4H,5H2,(H,11,12)
InChIKeyQQZTXPLLTRIUBQ-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.88
Rot. Bonds1

About 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole

8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole (PubChem CID 132606534) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole.

Molecular Properties

Compound Name8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole
PubChem CID132606534
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole
SMILESO=[N+]([O-])c1ccc2c(c1)-c1[nH]ncc1CO2
InChIInChI=1S/C10H7N3O3/c14-13(15)7-1-2-9-8(3-7)10-6(5-16-9)4-11-12-10/h1-4H,5H2,(H,11,12)
InChIKeyQQZTXPLLTRIUBQ-UHFFFAOYSA-N
XLogP1.88
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,4-Dihydrochromeno[4,3-c]pyrazole
CID 3785748
4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
CID 360365
Pyrazolyl chromane
CID 129814794
1h-Indazole,4-(2-fluoro-4-nitrophenoxy)-
CID 17979311
(7-nitro-4H-chromeno[3,4-c]pyrazol-2-yl) thiohypofluorite
CID 155112470
4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole
CID 163381491
5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 163387721
5-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 175427891
1,4-Dihydrospiro(chromeno[4,3-c]pyrazole-4,1'-cyclohexane)
CID 11601167
4,4-dimethyl-1H-chromeno[3,4-d]pyrazole
CID 11571975
3-Pyrazolylbenzopyran
CID 121007731
4-Pyrazolylchroman
CID 129877764

Frequently Asked Questions

What is the IUPAC name of 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole?
The IUPAC name of 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole (CID 132606534) is 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole.
What is the SMILES notation for 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole?
The canonical SMILES for 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole is O=[N+]([O-])c1ccc2c(c1)-c1[nH]ncc1CO2.
What is the InChIKey of 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole?
The InChIKey is QQZTXPLLTRIUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c14-13(15)7-1-2-9-8(3-7)10-6(5-16-9)4-11-12-10/h1-4H,5H2,(H,11,12).
What are the key properties of 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole?
8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole has a molecular weight of 217.18 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-1,4-dihydrochromeno[3,4-d]pyrazole is sourced from PubChem (CID 132606534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).