5-nitro-1-prop-2-ynylbenzotriazole

C9H6N4O2 — CID 134113368

IUPAC5-nitro-1-prop-2-ynylbenzotriazole
SMILESC#CCn1nnc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H6N4O2/c1-2-5-12-9-4-3-7(13(14)15)6-8(9)10-11-12/h1,3-4,6H,5H2
InChIKeyZVAAGBFUHLPCAS-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.97
Rot. Bonds2

About 5-nitro-1-prop-2-ynylbenzotriazole

5-nitro-1-prop-2-ynylbenzotriazole (PubChem CID 134113368) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 5-nitro-1-prop-2-ynylbenzotriazole.

Molecular Properties

Compound Name5-nitro-1-prop-2-ynylbenzotriazole
PubChem CID134113368
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name5-nitro-1-prop-2-ynylbenzotriazole
SMILESC#CCn1nnc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H6N4O2/c1-2-5-12-9-4-3-7(13(14)15)6-8(9)10-11-12/h1,3-4,6H,5H2
InChIKeyZVAAGBFUHLPCAS-UHFFFAOYSA-N
XLogP0.97
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.97
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'}

Analyze 5-nitro-1-prop-2-ynylbenzotriazole 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-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-(chloromethyl)-6-nitrobenzotriazole
CID 134294818
N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294811
5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one
CID 139085747
5-nitro-1-(oxan-2-yl)benzotriazole
CID 15147635
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
2-chloro-5-nitrobenzotriazole
CID 142674252
2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
CID 6481610
5-nitro-1-prop-2-ynyltriazole
CID 45091775
5-nitro-1-sulfanylbenzimidazole
CID 22323469
3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
CID 3567443
9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine
CID 20574098

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-prop-2-ynylbenzotriazole?
The IUPAC name of 5-nitro-1-prop-2-ynylbenzotriazole (CID 134113368) is 5-nitro-1-prop-2-ynylbenzotriazole.
What is the SMILES notation for 5-nitro-1-prop-2-ynylbenzotriazole?
The canonical SMILES for 5-nitro-1-prop-2-ynylbenzotriazole is C#CCn1nnc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-nitro-1-prop-2-ynylbenzotriazole?
The InChIKey is ZVAAGBFUHLPCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c1-2-5-12-9-4-3-7(13(14)15)6-8(9)10-11-12/h1,3-4,6H,5H2.
What are the key properties of 5-nitro-1-prop-2-ynylbenzotriazole?
5-nitro-1-prop-2-ynylbenzotriazole has a molecular weight of 202.17 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-prop-2-ynylbenzotriazole is sourced from PubChem (CID 134113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).