N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide

C21H17N5O4 — CID 1216141

IUPACN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C21H17N5O4/c1-2-30-18-9-7-16(8-10-18)25-23-19-11-6-15(13-20(19)24-25)22-21(27)14-4-3-5-17(12-14)26(28)29/h3-13H,2H2,1H3,(H,22,27)
InChIKeyXNWAVXANOAWSEZ-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.98
Rot. Bonds6

About N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide (PubChem CID 1216141) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
PubChem CID1216141
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C21H17N5O4/c1-2-30-18-9-7-16(8-10-18)25-23-19-11-6-15(13-20(19)24-25)22-21(27)14-4-3-5-17(12-14)26(28)29/h3-13H,2H2,1H3,(H,22,27)
InChIKeyXNWAVXANOAWSEZ-UHFFFAOYSA-N
XLogP3.98
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-3-nitrobenzamide
CID 4264329
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]naphthalene-2-carboxamide
CID 15993722
3-butan-2-yloxy-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 17219936
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127974
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3886890
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 17219884
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,4-dimethylbenzamide
CID 1395606

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide (CID 1216141) is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The InChIKey is XNWAVXANOAWSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-2-30-18-9-7-16(8-10-18)25-23-19-11-6-15(13-20(19)24-25)22-21(27)14-4-3-5-17(12-14)26(28)29/h3-13H,2H2,1H3,(H,22,27).
What are the key properties of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide has a molecular weight of 403.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 1216141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).