benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone

C14H10N4O3 — CID 596243

IUPACbenzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O3/c1-9-6-7-10(8-13(9)18(20)21)14(19)17-12-5-3-2-4-11(12)15-16-17/h2-8H,1H3
InChIKeyXWKFGJPXWSWHDR-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.34
Rot. Bonds2

About benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone

benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone (PubChem CID 596243) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone
PubChem CID596243
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Namebenzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O3/c1-9-6-7-10(8-13(9)18(20)21)14(19)17-12-5-3-2-4-11(12)15-16-17/h2-8H,1H3
InChIKeyXWKFGJPXWSWHDR-UHFFFAOYSA-N
XLogP2.34
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.34
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-Benzoyl-1H-benzotriazole
CID 570059
1-(4-Fluorobenzoyl)-1H-benzotriazole
CID 785793
1-(4-Nitrobenzoyl)-1H-benzotriazole
CID 710799
2-(Benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 761851
1H-benzotriazol-1-yl[4-(dimethylamino)phenyl]methanone
CID 694547
1-(4-Methylbenzoyl)-1H-benzotriazole
CID 827004
1-(3-methylbenzoyl)-1H-1,2,3-benzotriazole
CID 834536
Benzotriazol-1-yl-(3-fluorophenyl)methanone
CID 807814
2-Benzotriazolyl-1-(3-nitrophenyl)ethan-1-one
CID 2168077
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide
CID 71451483
N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 9204567
1-(3,4-dimethylbenzoyl)-1H-1,2,3-benzotriazole
CID 789010

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone (CID 596243) is benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is XWKFGJPXWSWHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c1-9-6-7-10(8-13(9)18(20)21)14(19)17-12-5-3-2-4-11(12)15-16-17/h2-8H,1H3.
What are the key properties of benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone?
benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 282.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 596243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).