3-(1H-pyrrol-2-ylmethylideneamino)benzamide

C12H11N3O — CID 681862

IUPAC3-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESNC(=O)c1cccc(/N=C/c2ccc[nH]2)c1
InChIInChI=1S/C12H11N3O/c13-12(16)9-3-1-4-10(7-9)15-8-11-5-2-6-14-11/h1-8,14H,(H2,13,16)/b15-8+
InChIKeyQRXHEYDNJMWUJP-OVCLIPMQSA-N
MW213.24 g/mol
LogP1.86
Rot. Bonds3

About 3-(1H-pyrrol-2-ylmethylideneamino)benzamide

3-(1H-pyrrol-2-ylmethylideneamino)benzamide (PubChem CID 681862) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name3-(1H-pyrrol-2-ylmethylideneamino)benzamide
PubChem CID681862
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESNC(=O)c1cccc(/N=C/c2ccc[nH]2)c1
InChIInChI=1S/C12H11N3O/c13-12(16)9-3-1-4-10(7-9)15-8-11-5-2-6-14-11/h1-8,14H,(H2,13,16)/b15-8+
InChIKeyQRXHEYDNJMWUJP-OVCLIPMQSA-N
XLogP1.86
TPSA71.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The IUPAC name of 3-(1H-pyrrol-2-ylmethylideneamino)benzamide (CID 681862) is 3-(1H-pyrrol-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 3-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The canonical SMILES for 3-(1H-pyrrol-2-ylmethylideneamino)benzamide is NC(=O)c1cccc(/N=C/c2ccc[nH]2)c1.
What is the InChIKey of 3-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The InChIKey is QRXHEYDNJMWUJP-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H11N3O/c13-12(16)9-3-1-4-10(7-9)15-8-11-5-2-6-14-11/h1-8,14H,(H2,13,16)/b15-8+.
What are the key properties of 3-(1H-pyrrol-2-ylmethylideneamino)benzamide?
3-(1H-pyrrol-2-ylmethylideneamino)benzamide has a molecular weight of 213.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 681862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).