2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide

C13H12N6O — CID 155807833

IUPAC2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H12N6O/c20-13(17-15-8-10-4-3-7-14-10)9-19-12-6-2-1-5-11(12)16-18-19/h1-8,14H,9H2,(H,17,20)/b15-8+
InChIKeyOBPDLOUYUWBMEX-OVCLIPMQSA-N
MW268.28 g/mol
LogP0.91
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide (PubChem CID 155807833) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
PubChem CID155807833
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H12N6O/c20-13(17-15-8-10-4-3-7-14-10)9-19-12-6-2-1-5-11(12)16-18-19/h1-8,14H,9H2,(H,17,20)/b15-8+
InChIKeyOBPDLOUYUWBMEX-OVCLIPMQSA-N
XLogP0.91
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 770367
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6115175
2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6897555
2-(benzotriazol-1-yl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]acetamide
CID 8978650
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 1219430
2-(benzotriazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
2-(benzotriazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136697516
2-(benzotriazol-1-yl)-N-[(Z)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide
CID 6861934

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide (CID 155807833) is 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide is O=C(Cn1nnc2ccccc21)N/N=C/c1ccc[nH]1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The InChIKey is OBPDLOUYUWBMEX-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H12N6O/c20-13(17-15-8-10-4-3-7-14-10)9-19-12-6-2-1-5-11(12)16-18-19/h1-8,14H,9H2,(H,17,20)/b15-8+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide has a molecular weight of 268.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 155807833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).