2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide

C15H13N5O3 — CID 3165683

IUPAC2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cccc([N+](=O)[O-])c1)n1nnc2ccccc21
InChIInChI=1S/C15H13N5O3/c1-10(19-14-8-3-2-7-13(14)17-18-19)15(21)16-11-5-4-6-12(9-11)20(22)23/h2-10H,1H3,(H,16,21)
InChIKeyFMMUQJZBEPIKRG-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.54
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide

2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide (PubChem CID 3165683) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide
PubChem CID3165683
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cccc([N+](=O)[O-])c1)n1nnc2ccccc21
InChIInChI=1S/C15H13N5O3/c1-10(19-14-8-3-2-7-13(14)17-18-19)15(21)16-11-5-4-6-12(9-11)20(22)23/h2-10H,1H3,(H,16,21)
InChIKeyFMMUQJZBEPIKRG-UHFFFAOYSA-N
XLogP2.54
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.54
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-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide (CID 3165683) is 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide is CC(C(=O)Nc1cccc([N+](=O)[O-])c1)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide?
The InChIKey is FMMUQJZBEPIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-10(19-14-8-3-2-7-13(14)17-18-19)15(21)16-11-5-4-6-12(9-11)20(22)23/h2-10H,1H3,(H,16,21).
What are the key properties of 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide?
2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide has a molecular weight of 311.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 3165683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).