2-benzhydryl-5-nitrobenzotriazole

C19H14N4O2 — CID 15644416

IUPAC2-benzhydryl-5-nitrobenzotriazole
SMILESO=[N+]([O-])c1ccc2nn(C(c3ccccc3)c3ccccc3)nc2c1
InChIInChI=1S/C19H14N4O2/c24-23(25)16-11-12-17-18(13-16)21-22(20-17)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H
InChIKeyOCLRNTNAMAVXAV-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.98
Rot. Bonds4

About 2-benzhydryl-5-nitrobenzotriazole

2-benzhydryl-5-nitrobenzotriazole (PubChem CID 15644416) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-benzhydryl-5-nitrobenzotriazole.

Molecular Properties

Compound Name2-benzhydryl-5-nitrobenzotriazole
PubChem CID15644416
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name2-benzhydryl-5-nitrobenzotriazole
SMILESO=[N+]([O-])c1ccc2nn(C(c3ccccc3)c3ccccc3)nc2c1
InChIInChI=1S/C19H14N4O2/c24-23(25)16-11-12-17-18(13-16)21-22(20-17)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H
InChIKeyOCLRNTNAMAVXAV-UHFFFAOYSA-N
XLogP3.98
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.98
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'}

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Related Compounds

2-chloro-5-nitrobenzotriazole
CID 142674252
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
2-benzhydryl-5-nitroisoindole-1,3-dione
CID 67652048
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55373741
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
N-(3,3-diphenylpropyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2540751
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51286317
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-5-nitrobenzotriazole?
The IUPAC name of 2-benzhydryl-5-nitrobenzotriazole (CID 15644416) is 2-benzhydryl-5-nitrobenzotriazole.
What is the SMILES notation for 2-benzhydryl-5-nitrobenzotriazole?
The canonical SMILES for 2-benzhydryl-5-nitrobenzotriazole is O=[N+]([O-])c1ccc2nn(C(c3ccccc3)c3ccccc3)nc2c1.
What is the InChIKey of 2-benzhydryl-5-nitrobenzotriazole?
The InChIKey is OCLRNTNAMAVXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c24-23(25)16-11-12-17-18(13-16)21-22(20-17)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H.
What are the key properties of 2-benzhydryl-5-nitrobenzotriazole?
2-benzhydryl-5-nitrobenzotriazole has a molecular weight of 330.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-nitrobenzotriazole is sourced from PubChem (CID 15644416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).