N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide

C15H13N5O3 — CID 3710578

IUPACN-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide
SMILESCC(=O)NC(c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21
InChIInChI=1S/C15H13N5O3/c1-10(21)16-15(11-6-8-12(9-7-11)20(22)23)19-14-5-3-2-4-13(14)17-18-19/h2-9,15H,1H3,(H,16,21)
InChIKeyQDZKIAOBNZQTQB-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.02
Rot. Bonds4

About N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide

N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide (PubChem CID 3710578) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide
PubChem CID3710578
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC NameN-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide
SMILESCC(=O)NC(c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21
InChIInChI=1S/C15H13N5O3/c1-10(21)16-15(11-6-8-12(9-7-11)20(22)23)19-14-5-3-2-4-13(14)17-18-19/h2-9,15H,1H3,(H,16,21)
InChIKeyQDZKIAOBNZQTQB-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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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Related Compounds

N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline
CID 3681820
N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide
CID 3174355
N-[(2-hydroxyphenyl)-(4-nitrophenyl)methyl]acetamide
CID 53412405
N-[(S)-benzotriazol-1-yl(phenyl)methyl]pyridine-3-carboxamide
CID 688290
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole
CID 70867962
N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 4796162

Frequently Asked Questions

What is the IUPAC name of N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide?
The IUPAC name of N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide (CID 3710578) is N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide.
What is the SMILES notation for N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide?
The canonical SMILES for N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide is CC(=O)NC(c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21.
What is the InChIKey of N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide?
The InChIKey is QDZKIAOBNZQTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-10(21)16-15(11-6-8-12(9-7-11)20(22)23)19-14-5-3-2-4-13(14)17-18-19/h2-9,15H,1H3,(H,16,21).
What are the key properties of N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide?
N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide has a molecular weight of 311.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 3710578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).