2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide

C19H11BrFN5O3 — CID 1363425

IUPAC2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C19H11BrFN5O3/c20-16-7-6-14(26(28)29)10-15(16)19(27)22-12-3-8-17-18(9-12)24-25(23-17)13-4-1-11(21)2-5-13/h1-10H,(H,22,27)
InChIKeyOJGCQAFEEFUHLU-UHFFFAOYSA-N
MW456.23 g/mol
LogP4.48
Rot. Bonds4

About 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide

2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide (PubChem CID 1363425) has the molecular formula C19H11BrFN5O3 and a molecular weight of 456.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide
PubChem CID1363425
Molecular FormulaC19H11BrFN5O3
Molecular Weight456.23 g/mol
Exact Mass455.00
IUPAC Name2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C19H11BrFN5O3/c20-16-7-6-14(26(28)29)10-15(16)19(27)22-12-3-8-17-18(9-12)24-25(23-17)13-4-1-11(21)2-5-13/h1-10H,(H,22,27)
InChIKeyOJGCQAFEEFUHLU-UHFFFAOYSA-N
XLogP4.48
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.23
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
CID 3117240
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 1362333
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667
2-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219663
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
CID 134159674
2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 21214911
N-[2-(4-fluorophenyl)benzotriazol-5-yl]furan-2-carboxamide
CID 952245
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide (CID 1363425) is 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide is O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The InChIKey is OJGCQAFEEFUHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrFN5O3/c20-16-7-6-14(26(28)29)10-15(16)19(27)22-12-3-8-17-18(9-12)24-25(23-17)13-4-1-11(21)2-5-13/h1-10H,(H,22,27).
What are the key properties of 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide?
2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide has a molecular weight of 456.23 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 1363425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).