4-nitro-1-prop-2-ynylindazole

C10H7N3O2 — CID 163617176

IUPAC4-nitro-1-prop-2-ynylindazole
SMILESC#CCn1ncc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C10H7N3O2/c1-2-6-12-9-4-3-5-10(13(14)15)8(9)7-11-12/h1,3-5,7H,6H2
InChIKeyHKZKLTNDZMEYGC-UHFFFAOYSA-N
MW201.19 g/mol
LogP1.58
Rot. Bonds2

About 4-nitro-1-prop-2-ynylindazole

4-nitro-1-prop-2-ynylindazole (PubChem CID 163617176) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is 4-nitro-1-prop-2-ynylindazole.

Molecular Properties

Compound Name4-nitro-1-prop-2-ynylindazole
PubChem CID163617176
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name4-nitro-1-prop-2-ynylindazole
SMILESC#CCn1ncc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C10H7N3O2/c1-2-6-12-9-4-3-5-10(13(14)15)8(9)7-11-12/h1,3-5,7H,6H2
InChIKeyHKZKLTNDZMEYGC-UHFFFAOYSA-N
XLogP1.58
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-nitro-1-prop-2-ynylindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-tert-butylpiperidin-3-yl)methyl]-4-nitroindazole
CID 67976724
1-(2,2-difluoroethyl)indazol-4-amine;1-(2,2-difluoroethyl)-4-nitroindazole;4-nitro-1H-indazole
CID 162218060
5-nitro-1-prop-2-ynyltriazole
CID 45091775
2-(4-chloro-5-nitroindazol-1-yl)-N,N-dimethylethanamine
CID 141387354
2-ethynyl-1,3-dinitrobenzene
CID 174667874
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
formonitrile;1-nitronaphthalene
CID 174387830
1-nitronaphthalene;hydrate
CID 174470741
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
ethane;1-methyl-4-nitroindole
CID 143310904
1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea
CID 23386892

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-prop-2-ynylindazole?
The IUPAC name of 4-nitro-1-prop-2-ynylindazole (CID 163617176) is 4-nitro-1-prop-2-ynylindazole.
What is the SMILES notation for 4-nitro-1-prop-2-ynylindazole?
The canonical SMILES for 4-nitro-1-prop-2-ynylindazole is C#CCn1ncc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 4-nitro-1-prop-2-ynylindazole?
The InChIKey is HKZKLTNDZMEYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c1-2-6-12-9-4-3-5-10(13(14)15)8(9)7-11-12/h1,3-5,7H,6H2.
What are the key properties of 4-nitro-1-prop-2-ynylindazole?
4-nitro-1-prop-2-ynylindazole has a molecular weight of 201.19 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-prop-2-ynylindazole is sourced from PubChem (CID 163617176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).