6-nitro-1-propan-2-yloxybenzotriazole

C9H10N4O3 — CID 155766313

IUPAC6-nitro-1-propan-2-yloxybenzotriazole
SMILESCC(C)On1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H10N4O3/c1-6(2)16-12-9-5-7(13(14)15)3-4-8(9)10-11-12/h3-6H,1-2H3
InChIKeyPEYPKOUWQWOKDL-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.18
Rot. Bonds3

About 6-nitro-1-propan-2-yloxybenzotriazole

6-nitro-1-propan-2-yloxybenzotriazole (PubChem CID 155766313) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 6-nitro-1-propan-2-yloxybenzotriazole.

Molecular Properties

Compound Name6-nitro-1-propan-2-yloxybenzotriazole
PubChem CID155766313
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name6-nitro-1-propan-2-yloxybenzotriazole
SMILESCC(C)On1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H10N4O3/c1-6(2)16-12-9-5-7(13(14)15)3-4-8(9)10-11-12/h3-6H,1-2H3
InChIKeyPEYPKOUWQWOKDL-UHFFFAOYSA-N
XLogP1.18
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(chloromethyl)-6-nitrobenzotriazole
CID 134294818
1-cycloheptyloxy-6-nitrobenzotriazole
CID 12826436
1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone
CID 7272313
methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10565708
N-(3,4-dichlorophenyl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 4132630
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 46496939
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-nitrobenzotriazol-1-yl)oxyacetamide
CID 3979689
tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
CID 170836296
diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
CID 139233653
2-chloro-5-nitrobenzotriazole
CID 142674252
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
5-nitro-1-prop-2-ynylbenzotriazole
CID 134113368

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-propan-2-yloxybenzotriazole?
The IUPAC name of 6-nitro-1-propan-2-yloxybenzotriazole (CID 155766313) is 6-nitro-1-propan-2-yloxybenzotriazole.
What is the SMILES notation for 6-nitro-1-propan-2-yloxybenzotriazole?
The canonical SMILES for 6-nitro-1-propan-2-yloxybenzotriazole is CC(C)On1nnc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-nitro-1-propan-2-yloxybenzotriazole?
The InChIKey is PEYPKOUWQWOKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-6(2)16-12-9-5-7(13(14)15)3-4-8(9)10-11-12/h3-6H,1-2H3.
What are the key properties of 6-nitro-1-propan-2-yloxybenzotriazole?
6-nitro-1-propan-2-yloxybenzotriazole has a molecular weight of 222.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-propan-2-yloxybenzotriazole is sourced from PubChem (CID 155766313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).