2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

C13H13N3O — CID 135688246

IUPAC2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESCc1ccccc1C(=O)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H13N3O/c1-10-5-2-3-7-12(10)13(17)16-15-9-11-6-4-8-14-11/h2-9,14H,1H3,(H,16,17)/b15-9+
InChIKeyKXFZVJBIRBPHHX-OQLLNIDSSA-N
MW227.27 g/mol
LogP2.09
Rot. Bonds3

About 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (PubChem CID 135688246) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
PubChem CID135688246
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESCc1ccccc1C(=O)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H13N3O/c1-10-5-2-3-7-12(10)13(17)16-15-9-11-6-4-8-14-11/h2-9,14H,1H3,(H,16,17)/b15-9+
InChIKeyKXFZVJBIRBPHHX-OQLLNIDSSA-N
XLogP2.09
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 904379
2-fluoro-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136713264
3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137261799
2-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 5405615
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 137156420
6-methyl-N-(1H-pyrrol-2-ylmethylideneamino)pyridine-3-carboxamide
CID 935068
3-bromo-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 137226391
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135521573
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-methylbenzamide
CID 5418287
N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 135444093
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The IUPAC name of 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (CID 135688246) is 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The canonical SMILES for 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is Cc1ccccc1C(=O)N/N=C/c1ccc[nH]1.
What is the InChIKey of 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The InChIKey is KXFZVJBIRBPHHX-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-5-2-3-7-12(10)13(17)16-15-9-11-6-4-8-14-11/h2-9,14H,1H3,(H,16,17)/b15-9+.
What are the key properties of 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide has a molecular weight of 227.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 135688246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).