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

C12H10ClN3O — CID 135521573

IUPAC4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O/c13-10-5-3-9(4-6-10)12(17)16-15-8-11-2-1-7-14-11/h1-8,14H,(H,16,17)/b15-8+
InChIKeyFKKSWBBZJQVWNP-OVCLIPMQSA-N
MW247.69 g/mol
LogP2.43
Rot. Bonds3

About 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (PubChem CID 135521573) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
PubChem CID135521573
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O/c13-10-5-3-9(4-6-10)12(17)16-15-8-11-2-1-7-14-11/h1-8,14H,(H,16,17)/b15-8+
InChIKeyFKKSWBBZJQVWNP-OVCLIPMQSA-N
XLogP2.43
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.43
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

N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 135444093
4-benzamido-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135696885
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500
3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137261799
2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 904379
4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 3407226
3-hydroxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135645943
6-methyl-N-(1H-pyrrol-2-ylmethylideneamino)pyridine-3-carboxamide
CID 935068
3-bromo-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135403168
3-methyl-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135801543
2-fluoro-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136713264
3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 139795288

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (CID 135521573) is 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is O=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The InChIKey is FKKSWBBZJQVWNP-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-10-5-3-9(4-6-10)12(17)16-15-8-11-2-1-7-14-11/h1-8,14H,(H,16,17)/b15-8+.
What are the key properties of 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide has a molecular weight of 247.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 135521573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).