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

C20H14ClN5O3 — CID 1372049

IUPAC2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIInChI=1S/C20H14ClN5O3/c1-12-2-5-14(6-3-12)25-23-18-9-4-13(10-19(18)24-25)22-20(27)16-11-15(26(28)29)7-8-17(16)21/h2-11H,1H3,(H,22,27)
InChIKeyXGSIQFITHSRNIR-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.54
Rot. Bonds4

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

2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide (PubChem CID 1372049) has the molecular formula C20H14ClN5O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide
PubChem CID1372049
Molecular FormulaC20H14ClN5O3
Molecular Weight407.82 g/mol
Exact Mass407.08
IUPAC Name2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIInChI=1S/C20H14ClN5O3/c1-12-2-5-14(6-3-12)25-23-18-9-4-13(10-19(18)24-25)22-20(27)16-11-15(26(28)29)7-8-17(16)21/h2-11H,1H3,(H,22,27)
InChIKeyXGSIQFITHSRNIR-UHFFFAOYSA-N
XLogP4.54
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide (CID 1372049) is 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide is Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The InChIKey is XGSIQFITHSRNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3/c1-12-2-5-14(6-3-12)25-23-18-9-4-13(10-19(18)24-25)22-20(27)16-11-15(26(28)29)7-8-17(16)21/h2-11H,1H3,(H,22,27).
What are the key properties of 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide has a molecular weight of 407.82 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methylphenyl)benzotriazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 1372049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).