2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide

C15H13N5O4 — CID 3165635

IUPAC2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N5O4/c1-24-10-6-7-11(14(8-10)20(22)23)16-15(21)9-19-13-5-3-2-4-12(13)17-18-19/h2-8H,9H2,1H3,(H,16,21)
InChIKeyHFGGVSGJWJQNBD-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.99
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide

2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 3165635) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID3165635
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N5O4/c1-24-10-6-7-11(14(8-10)20(22)23)16-15(21)9-19-13-5-3-2-4-12(13)17-18-19/h2-8H,9H2,1H3,(H,16,21)
InChIKeyHFGGVSGJWJQNBD-UHFFFAOYSA-N
XLogP1.99
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide (CID 3165635) is 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)Cn2nnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is HFGGVSGJWJQNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-24-10-6-7-11(14(8-10)20(22)23)16-15(21)9-19-13-5-3-2-4-12(13)17-18-19/h2-8H,9H2,1H3,(H,16,21).
What are the key properties of 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 327.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3165635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).