6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one

C14H14N4O3 — CID 15004629

IUPAC6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one
SMILESCC1(C)CC(=O)c2nnn(-c3ccc([N+](=O)[O-])cc3)c2C1
InChIInChI=1S/C14H14N4O3/c1-14(2)7-11-13(12(19)8-14)15-16-17(11)9-3-5-10(6-4-9)18(20)21/h3-6H,7-8H2,1-2H3
InChIKeyQNJSHNRJNHQLRV-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.33
Rot. Bonds2

About 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one

6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one (PubChem CID 15004629) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one
PubChem CID15004629
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one
SMILESCC1(C)CC(=O)c2nnn(-c3ccc([N+](=O)[O-])cc3)c2C1
InChIInChI=1S/C14H14N4O3/c1-14(2)7-11-13(12(19)8-14)15-16-17(11)9-3-5-10(6-4-9)18(20)21/h3-6H,7-8H2,1-2H3
InChIKeyQNJSHNRJNHQLRV-UHFFFAOYSA-N
XLogP2.33
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.33
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

3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde
CID 4577171
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole
CID 15169142
(9R)-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877734
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
7-nitro-1-(4-nitrophenyl)-5H-triazolo[4,5-c]pyridin-4-one
CID 137234356
10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 46197195
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
5-hydroxy-4,4,5-trimethyl-1-(4-nitrophenyl)pyrrolidin-2-one
CID 23263783
ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436223
[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
CID 154824399
3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one
CID 102112501

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one?
The IUPAC name of 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one (CID 15004629) is 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one.
What is the SMILES notation for 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one?
The canonical SMILES for 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one is CC1(C)CC(=O)c2nnn(-c3ccc([N+](=O)[O-])cc3)c2C1.
What is the InChIKey of 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one?
The InChIKey is QNJSHNRJNHQLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-14(2)7-11-13(12(19)8-14)15-16-17(11)9-3-5-10(6-4-9)18(20)21/h3-6H,7-8H2,1-2H3.
What are the key properties of 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one?
6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one has a molecular weight of 286.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one is sourced from PubChem (CID 15004629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).