2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one

C17H13N3O3 — CID 127026960

IUPAC2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one
SMILESC#CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H13N3O3/c1-2-10-18-16-9-8-14(20(22)23)11-15(16)17(21)19(18)12-13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChIKeyNIUTVBDATQFASJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.39
Rot. Bonds4

About 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one

2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one (PubChem CID 127026960) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one
PubChem CID127026960
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one
SMILESC#CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H13N3O3/c1-2-10-18-16-9-8-14(20(22)23)11-15(16)17(21)19(18)12-13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChIKeyNIUTVBDATQFASJ-UHFFFAOYSA-N
XLogP2.39
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione
CID 10826725
1h-Isoindole-1,3(2h)-dione, 4-nitro-2-phenyl-
CID 272783
1-(3-nitrobenzyl)-1H-indole-2,3-dione
CID 1719768
2-(2-Benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate
CID 127027918
2-Benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one
CID 127030910
2,3-Dihydroindol-1-yl-(3-nitrophenyl)methanone
CID 694109
Zinc03012678
CID 2783525
N-cyclohexyl-5-nitro-2-(1-pyrrolidinyl)benzamide
CID 2969345
4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide
CID 127027268
2-Benzyl-1-ethenyl-5-nitroindazol-3-one
CID 127027879
1H-Indole-2,3-dione, 1-[(2-nitrophenyl)methyl]-
CID 2208775
2-Benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one
CID 127027269

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one?
The IUPAC name of 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one (CID 127026960) is 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one.
What is the SMILES notation for 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one?
The canonical SMILES for 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one is C#CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one?
The InChIKey is NIUTVBDATQFASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-2-10-18-16-9-8-14(20(22)23)11-15(16)17(21)19(18)12-13-6-4-3-5-7-13/h1,3-9,11H,10,12H2.
What are the key properties of 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one?
2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one has a molecular weight of 307.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-nitro-1-prop-2-ynylindazol-3-one is sourced from PubChem (CID 127026960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).