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

C21H16ClN5O4 — CID 1108423

IUPAC2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIInChI=1S/C21H16ClN5O4/c1-2-31-16-7-4-14(5-8-16)26-24-19-10-3-13(11-20(19)25-26)23-21(28)17-12-15(27(29)30)6-9-18(17)22/h3-12H,2H2,1H3,(H,23,28)
InChIKeyOALAUPROTJBXPK-UHFFFAOYSA-N
MW437.84 g/mol
LogP4.63
Rot. Bonds6

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

2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide (PubChem CID 1108423) has the molecular formula C21H16ClN5O4 and a molecular weight of 437.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
PubChem CID1108423
Molecular FormulaC21H16ClN5O4
Molecular Weight437.84 g/mol
Exact Mass437.09
IUPAC Name2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIInChI=1S/C21H16ClN5O4/c1-2-31-16-7-4-14(5-8-16)26-24-19-10-3-13(11-20(19)25-26)23-21(28)17-12-15(27(29)30)6-9-18(17)22/h3-12H,2H2,1H3,(H,23,28)
InChIKeyOALAUPROTJBXPK-UHFFFAOYSA-N
XLogP4.63
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 54.63
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-ethoxyphenyl)benzotriazol-5-yl]-2-phenylacetamide
CID 1372492
N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
CID 15991055
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-ethoxybenzamide
CID 16034446
3-chloro-N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-methoxybenzamide
CID 16034820
2-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 1047579
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-fluorobenzamide
CID 1216139
N-(6-chloro-2-phenyl-2H-benzotriazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 3900924
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-fluorobenzamide
CID 15987521
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-propoxybenzamide
CID 15991061
N-[2-(4-chlorophenyl)-2H-1,2,3-benzotriazol-5-yl]-4-methoxybenzamide
CID 15998326
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 17220215
5-Chloro-2-methoxy-N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-YL]benzamide
CID 1007382

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide (CID 1108423) is 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The InChIKey is OALAUPROTJBXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O4/c1-2-31-16-7-4-14(5-8-16)26-24-19-10-3-13(11-20(19)25-26)23-21(28)17-12-15(27(29)30)6-9-18(17)22/h3-12H,2H2,1H3,(H,23,28).
What are the key properties of 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide has a molecular weight of 437.84 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 1108423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).